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

C23H24N4O3 — CID 46938235

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

4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid (PubChem CID 46938235) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid
• PubChem CID: 46938235
• Molecular Formula: C23H24N4O3
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.18
• IUPAC Name: 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid
• SMILES: COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
• InChI: InChI=1S/C23H24N4O3/c1-14-17(13-24)8-10-22(25-14)27-20(15-5-3-4-6-15)12-19(26-27)16-7-9-18(23(28)29)21(11-16)30-2/h7-11,15,20H,3-6,12H2,1-2H3,(H,28,29)/t20-/m1/s1
• InChIKey: SBDSRXRKPFBZKC-HXUWFJFHSA-N
• XLogP: 4.14
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2-methoxybenzoic acid?

The IUPAC name of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid (CID 46938235) is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid is COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O.

What is the InChIKey of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid?

The InChIKey is SBDSRXRKPFBZKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-17(13-24)8-10-22(25-14)27-20(15-5-3-4-6-15)12-19(26-27)16-7-9-18(23(28)29)21(11-16)30-2/h7-11,15,20H,3-6,12H2,1-2H3,(H,28,29)/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]-2-methoxybenzoic acid?

4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.14, 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]-2-methoxybenzoic acid is sourced from PubChem (CID 46938235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).