N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide

C30H42N6O4 — CID 177146963

About N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide

N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide (PubChem CID 177146963) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
• PubChem CID: 177146963
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
• SMILES: COCCOCCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1CCCCCC1
• InChI: InChI=1S/C30H42N6O4/c1-21-27(22(2)35-34-21)23-11-13-25(14-12-23)32-30(38)28(24-9-6-4-5-7-10-24)33-29(37)26-15-16-31-36(26)17-8-18-40-20-19-39-3/h11-16,24,28H,4-10,17-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t28-/m0/s1
• InChIKey: CSNCNEHZFOQSBX-NDEPHWFRSA-N
• XLogP: 4.65
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide (CID 177146963) is N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide is COCCOCCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1CCCCCC1.

What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide?

The InChIKey is CSNCNEHZFOQSBX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-21-27(22(2)35-34-21)23-11-13-25(14-12-23)32-30(38)28(24-9-6-4-5-7-10-24)33-29(37)26-15-16-31-36(26)17-8-18-40-20-19-39-3/h11-16,24,28H,4-10,17-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t28-/m0/s1.

What are the key properties of N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide?

N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 177146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).