N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide

C31H41N5O2 — CID 129226873

About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide (PubChem CID 129226873) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide
• PubChem CID: 129226873
• Molecular Formula: C31H41N5O2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.33
• IUPAC Name: N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide
• SMILES: C#Cc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
• InChI: InChI=1S/C31H41N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h1,4,7,11,16,22,24-26H,3,5-6,8-10,12-15,17-21H2,(H,32,37)(H,33,38)/t25-/m0/s1
• InChIKey: KJQCOHOMZZPYHE-VWLOTQADSA-N
• XLogP: 4.68
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide (CID 129226873) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide is C#Cc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.

What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?

The InChIKey is KJQCOHOMZZPYHE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h1,4,7,11,16,22,24-26H,3,5-6,8-10,12-15,17-21H2,(H,32,37)(H,33,38)/t25-/m0/s1.

What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).