4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid

C18H13N3O3 — CID 25052031

IUPAC4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)nc1OCc1ccccc1
InChIInChI=1S/C18H13N3O3/c19-10-15-11-21(16-8-6-14(7-9-16)18(22)23)20-17(15)24-12-13-4-2-1-3-5-13/h1-9,11H,12H2,(H,22,23)
InChIKeyKGAPTVSIQHDDTC-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.02
Rot. Bonds5

About 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid

4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid (PubChem CID 25052031) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid
PubChem CID25052031
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)nc1OCc1ccccc1
InChIInChI=1S/C18H13N3O3/c19-10-15-11-21(16-8-6-14(7-9-16)18(22)23)20-17(15)24-12-13-4-2-1-3-5-13/h1-9,11H,12H2,(H,22,23)
InChIKeyKGAPTVSIQHDDTC-UHFFFAOYSA-N
XLogP3.02
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid (CID 25052031) is 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1OCc1ccccc1.
What is the InChIKey of 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid?
The InChIKey is KGAPTVSIQHDDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c19-10-15-11-21(16-8-6-14(7-9-16)18(22)23)20-17(15)24-12-13-4-2-1-3-5-13/h1-9,11H,12H2,(H,22,23).
What are the key properties of 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid?
4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid has a molecular weight of 319.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-phenylmethoxypyrazol-1-yl)benzoic acid is sourced from PubChem (CID 25052031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).