1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid

C31H36N4O6 — CID 11505028

About 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid

1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 11505028) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
• PubChem CID: 11505028
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
• SMILES: Cc1ccc(OCC2CC2)c(NC(=O)Cn2nc(C(=O)O)cc2C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)c1
• InChI: InChI=1S/C31H36N4O6/c1-20-11-14-28(41-19-22-12-13-22)24(15-20)32-29(36)17-35-26(16-25(34-35)31(38)39)30(37)33-23-9-5-6-10-27(23)40-18-21-7-3-2-4-8-21/h2-4,7-8,11,14-16,22-23,27H,5-6,9-10,12-13,17-19H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t23-,27-/m0/s1
• InChIKey: YATBITPYPUNGAM-HOFKKMOUSA-N
• XLogP: 4.58
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid (CID 11505028) is 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid is Cc1ccc(OCC2CC2)c(NC(=O)Cn2nc(C(=O)O)cc2C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)c1.

What is the InChIKey of 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid?

The InChIKey is YATBITPYPUNGAM-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-20-11-14-28(41-19-22-12-13-22)24(15-20)32-29(36)17-35-26(16-25(34-35)31(38)39)30(37)33-23-9-5-6-10-27(23)40-18-21-7-3-2-4-8-21/h2-4,7-8,11,14-16,22-23,27H,5-6,9-10,12-13,17-19H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t23-,27-/m0/s1.

What are the key properties of 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid?

1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 560.65 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 11505028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).