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

C24H26N4O3 — CID 66683713

IUPAC4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid
SMILESCOc1c(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc(C(=O)O)c1C
InChIInChI=1S/C24H26N4O3/c1-14-18(24(29)30)9-10-19(23(14)31-3)20-12-21(16-6-4-5-7-16)28(27-20)22-11-8-17(13-25)15(2)26-22/h8-11,16,21H,4-7,12H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyHQUATBWTILCDOK-OAQYLSRUSA-N
MW418.50 g/mol
LogP4.45
Rot. Bonds5

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

4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid (PubChem CID 66683713) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid
PubChem CID66683713
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid
SMILESCOc1c(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc(C(=O)O)c1C
InChIInChI=1S/C24H26N4O3/c1-14-18(24(29)30)9-10-19(23(14)31-3)20-12-21(16-6-4-5-7-16)28(27-20)22-11-8-17(13-25)15(2)26-22/h8-11,16,21H,4-7,12H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyHQUATBWTILCDOK-OAQYLSRUSA-N
XLogP4.45
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-methoxy-2-methylbenzoic acid?
The IUPAC name of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid (CID 66683713) is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid?
The canonical SMILES for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid is COc1c(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc(C(=O)O)c1C.
What is the InChIKey of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid?
The InChIKey is HQUATBWTILCDOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14-18(24(29)30)9-10-19(23(14)31-3)20-12-21(16-6-4-5-7-16)28(27-20)22-11-8-17(13-25)15(2)26-22/h8-11,16,21H,4-7,12H2,1-3H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid?
4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxy-2-methylbenzoic acid has a molecular weight of 418.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 66683713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).