1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

C27H31N5O4 — CID 69398918

About 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (PubChem CID 69398918) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• PubChem CID: 69398918
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cncc(C(N)=O)c4)cc3)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C27H31N5O4/c1-16(2)32(26(34)19-6-4-17(3)5-7-19)25-23(27(35)36)15-31(30-25)22-10-8-18(9-11-22)20-12-21(24(28)33)14-29-13-20/h8-17,19H,4-7H2,1-3H3,(H2,28,33)(H,35,36)
• InChIKey: JIWOSANGRGMGKX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (CID 69398918) is 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cncc(C(N)=O)c4)cc3)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The InChIKey is JIWOSANGRGMGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-16(2)32(26(34)19-6-4-17(3)5-7-19)25-23(27(35)36)15-31(30-25)22-10-8-18(9-11-22)20-12-21(24(28)33)14-29-13-20/h8-17,19H,4-7H2,1-3H3,(H2,28,33)(H,35,36).

What are the key properties of 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69398918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).