3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid

C30H35N3O3 — CID 69363158

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 69363158) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 69363158
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
• SMILES: CC=C(c1ccccc1)c1ccc(-n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
• InChI: InChI=1S/C30H35N3O3/c1-5-26(22-9-7-6-8-10-22)23-15-17-25(18-16-23)32-19-27(30(35)36)28(31-32)33(20(2)3)29(34)24-13-11-21(4)12-14-24/h5-10,15-21,24H,11-14H2,1-4H3,(H,35,36)
• InChIKey: FCYJPBDSBXWSBA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid (CID 69363158) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid is CC=C(c1ccccc1)c1ccc(-n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1.

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

The InChIKey is FCYJPBDSBXWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-5-26(22-9-7-6-8-10-22)23-15-17-25(18-16-23)32-19-27(30(35)36)28(31-32)33(20(2)3)29(34)24-13-11-21(4)12-14-24/h5-10,15-21,24H,11-14H2,1-4H3,(H,35,36).

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

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 485.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69363158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).