3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid

C27H29N5O4 — CID 69434938

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 69434938) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 69434938
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(-c4nc5cnccc5o4)cc3)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C27H29N5O4/c1-16(2)32(26(33)19-6-4-17(3)5-7-19)24-21(27(34)35)15-31(30-24)20-10-8-18(9-11-20)25-29-22-14-28-13-12-23(22)36-25/h8-17,19H,4-7H2,1-3H3,(H,34,35)
• InChIKey: AHUQWHKOMKCZRN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid (CID 69434938) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4nc5cnccc5o4)cc3)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid?

The InChIKey is AHUQWHKOMKCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16(2)32(26(33)19-6-4-17(3)5-7-19)24-21(27(34)35)15-31(30-24)20-10-8-18(9-11-20)25-29-22-14-28-13-12-23(22)36-25/h8-17,19H,4-7H2,1-3H3,(H,34,35).

What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid?

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69434938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).