Chemical Components in the PDB

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VI7 : Summary

Code

VI7

One-letter code

X

Molecule name

5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine
OpenEye OEToolkits 2.0.7 5-[4-(4-chloranylphenoxy)phenyl]-1~{H}-pyrazol-3-amine

Formula

C15 H12 Cl N3 O

Formal charge

0

Molecular weight

285.728 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1cc([NH]n1)c1ccc(Oc2ccc(Cl)cc2)cc1
SMILES CACTVS 3.385 Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C15H12ClN3O/c16-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)14-9-15(17)19-18-14/h1-9H,(H3,17,18,19)

IUPAC InChI key

VORZJDMLVXLYIT-UHFFFAOYSA-N
VI7

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-12

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned