4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid

C22H22N4O2 — CID 58064741

IUPAC4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N
InChIInChI=1S/C22H22N4O2/c1-14-18(13-23)10-11-21(24-14)26-20(16-4-2-3-5-16)12-19(25-26)15-6-8-17(9-7-15)22(27)28/h6-11,16,20H,2-5,12H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyRJQJDEABEOFARD-HXUWFJFHSA-N
MW374.44 g/mol
LogP4.13
Rot. Bonds4

About 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid

4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 58064741) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID58064741
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N
InChIInChI=1S/C22H22N4O2/c1-14-18(13-23)10-11-21(24-14)26-20(16-4-2-3-5-16)12-19(25-26)15-6-8-17(9-7-15)22(27)28/h6-11,16,20H,2-5,12H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyRJQJDEABEOFARD-HXUWFJFHSA-N
XLogP4.13
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-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

Related Compounds

(R)-4-(1-(5-cyano-6-methylpyridin-2-yl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl)-2-methoxybenzoic acid
CID 46938235
4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl)-benzoic acid
CID 56832328
4-[6-Methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112218
4-[2-Methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112219
4-[2-Methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110120369
4-[2-Methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740399
4-[6-Methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118741493
4-[6-(Diethylamino)pyridazin-3-yl]benzoic acid
CID 155510702
(S)-2-sec-Butylamino-6-(2-fluorophenyl)-isonicotinic acid
CID 68816917
2-(Butan-2-ylamino)-6-(2-fluorophenyl)pyridine-4-carboxylic acid
CID 68816920
5-(4-Cyano-3-fluorophenyl)-1-(5-methyl-2-pyridinyl)pyrazole-3-carboxylic acid
CID 171817765
US20230348450, Example 25
CID 162757329

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid (CID 58064741) is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid is Cc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N.
What is the InChIKey of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is RJQJDEABEOFARD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-18(13-23)10-11-21(24-14)26-20(16-4-2-3-5-16)12-19(25-26)15-6-8-17(9-7-15)22(27)28/h6-11,16,20H,2-5,12H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 58064741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).