4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid

C19H14N4O3 — CID 59477900

IUPAC4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)nc1NC(=O)Cc1ccccc1
InChIInChI=1S/C19H14N4O3/c20-11-15-12-23(16-8-6-14(7-9-16)19(25)26)22-18(15)21-17(24)10-13-4-2-1-3-5-13/h1-9,12H,10H2,(H,25,26)(H,21,22,24)
InChIKeyCYURZXRUIPBYJK-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.62
Rot. Bonds5

About 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid

4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid (PubChem CID 59477900) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
PubChem CID59477900
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)nc1NC(=O)Cc1ccccc1
InChIInChI=1S/C19H14N4O3/c20-11-15-12-23(16-8-6-14(7-9-16)19(25)26)22-18(15)21-17(24)10-13-4-2-1-3-5-13/h1-9,12H,10H2,(H,25,26)(H,21,22,24)
InChIKeyCYURZXRUIPBYJK-UHFFFAOYSA-N
XLogP2.62
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid (CID 59477900) is 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1NC(=O)Cc1ccccc1.
What is the InChIKey of 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid?
The InChIKey is CYURZXRUIPBYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c20-11-15-12-23(16-8-6-14(7-9-16)19(25)26)22-18(15)21-17(24)10-13-4-2-1-3-5-13/h1-9,12H,10H2,(H,25,26)(H,21,22,24).
What are the key properties of 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid?
4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59477900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).