1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C28H30N6O3 — CID 126754401

About 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754401) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754401
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(-c3cncc(OCC4CCCCC4)c3)c2)nn1
• InChI: InChI=1S/C28H30N6O3/c1-33-16-26(31-32-33)23-12-24(23)27-25(28(35)36)15-30-34(27)21-9-5-8-19(10-21)20-11-22(14-29-13-20)37-17-18-6-3-2-4-7-18/h5,8-11,13-16,18,23-24H,2-4,6-7,12,17H2,1H3,(H,35,36)/t23-,24-/m1/s1
• InChIKey: PNXJHALACWKVMG-DNQXCXABSA-N
• XLogP: 4.99
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754401) is 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(-c3cncc(OCC4CCCCC4)c3)c2)nn1.

What is the InChIKey of 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is PNXJHALACWKVMG-DNQXCXABSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-33-16-26(31-32-33)23-12-24(23)27-25(28(35)36)15-30-34(27)21-9-5-8-19(10-21)20-11-22(14-29-13-20)37-17-18-6-3-2-4-7-18/h5,8-11,13-16,18,23-24H,2-4,6-7,12,17H2,1H3,(H,35,36)/t23-,24-/m1/s1.

What are the key properties of 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).