1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

C27H32N4O4 — CID 69399295

About 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (PubChem CID 69399295) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• PubChem CID: 69399295
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cccc(CO)n4)cc3)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C27H32N4O4/c1-17(2)31(26(33)20-9-7-18(3)8-10-20)25-23(27(34)35)15-30(29-25)22-13-11-19(12-14-22)24-6-4-5-21(16-32)28-24/h4-6,11-15,17-18,20,32H,7-10,16H2,1-3H3,(H,34,35)
• InChIKey: JOJRMURNUSZSKV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (CID 69399295) is 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cccc(CO)n4)cc3)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The InChIKey is JOJRMURNUSZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-17(2)31(26(33)20-9-7-18(3)8-10-20)25-23(27(34)35)15-30(29-25)22-13-11-19(12-14-22)24-6-4-5-21(16-32)28-24/h4-6,11-15,17-18,20,32H,7-10,16H2,1-3H3,(H,34,35).

What are the key properties of 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69399295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).