4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid

C20H16N4O3 — CID 2473088

IUPAC4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESN#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O3/c21-11-4-12-24-13-17(18(23-24)14-5-2-1-3-6-14)19(25)22-16-9-7-15(8-10-16)20(26)27/h1-3,5-10,13H,4,12H2,(H,22,25)(H,26,27)
InChIKeyDEKJYZNDNNZKPH-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.41
Rot. Bonds6

About 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid

4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 2473088) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID2473088
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESN#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O3/c21-11-4-12-24-13-17(18(23-24)14-5-2-1-3-6-14)19(25)22-16-9-7-15(8-10-16)20(26)27/h1-3,5-10,13H,4,12H2,(H,22,25)(H,26,27)
InChIKeyDEKJYZNDNNZKPH-UHFFFAOYSA-N
XLogP3.41
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 2473088) is 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid is N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)n1.
What is the InChIKey of 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is DEKJYZNDNNZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c21-11-4-12-24-13-17(18(23-24)14-5-2-1-3-6-14)19(25)22-16-9-7-15(8-10-16)20(26)27/h1-3,5-10,13H,4,12H2,(H,22,25)(H,26,27).
What are the key properties of 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid?
4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2473088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).