(6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C29H42N4O3 — CID 92739033

About (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

(6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 92739033) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 92739033
• Molecular Formula: C29H42N4O3
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.33
• IUPAC Name: (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• SMILES: CCc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCCC2)N(CCCOC(C)C)C3=O)cc1
• InChI: InChI=1S/C29H42N4O3/c1-5-22-13-15-23(16-14-22)25-19-26-27(34)32(17-10-18-36-21(2)3)29(4,20-33(26)31-25)28(35)30-24-11-8-6-7-9-12-24/h13-16,19,21,24H,5-12,17-18,20H2,1-4H3,(H,30,35)/t29-/m0/s1
• InChIKey: GMKZDJIGJDPXAJ-LJAQVGFWSA-N
• XLogP: 4.98
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 92739033) is (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is CCc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCCC2)N(CCCOC(C)C)C3=O)cc1.

What is the InChIKey of (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The InChIKey is GMKZDJIGJDPXAJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-5-22-13-15-23(16-14-22)25-19-26-27(34)32(17-10-18-36-21(2)3)29(4,20-33(26)31-25)28(35)30-24-11-8-6-7-9-12-24/h13-16,19,21,24H,5-12,17-18,20H2,1-4H3,(H,30,35)/t29-/m0/s1.

What are the key properties of (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

(6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 92739033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).