N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide

C31H37N5O4 — CID 129226881

About N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide

N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 129226881) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
• PubChem CID: 129226881
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](/C=C/c2ccccn2)CC(=O)NC2CCC2)nn1C1CCCC1
• InChI: InChI=1S/C31H37N5O4/c1-39-27-14-8-15-28(40-2)30(27)26-20-25(35-36(26)24-12-3-4-13-24)31(38)34-23(17-16-21-9-5-6-18-32-21)19-29(37)33-22-10-7-11-22/h5-6,8-9,14-18,20,22-24H,3-4,7,10-13,19H2,1-2H3,(H,33,37)(H,34,38)/b17-16+/t23-/m0/s1
• InChIKey: REDVNXJNBLVIJZ-OFYULWLWSA-N
• XLogP: 4.95
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide (CID 129226881) is N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](/C=C/c2ccccn2)CC(=O)NC2CCC2)nn1C1CCCC1.

What is the InChIKey of N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

The InChIKey is REDVNXJNBLVIJZ-OFYULWLWSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-39-27-14-8-15-28(40-2)30(27)26-20-25(35-36(26)24-12-3-4-13-24)31(38)34-23(17-16-21-9-5-6-18-32-21)19-29(37)33-22-10-7-11-22/h5-6,8-9,14-18,20,22-24H,3-4,7,10-13,19H2,1-2H3,(H,33,37)(H,34,38)/b17-16+/t23-/m0/s1.

What are the key properties of N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).