N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C27H28N4O2 — CID 21369238

About N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 21369238) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 21369238
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)C2(C)CC3C=CC2C3)c1
• InChI: InChI=1S/C27H28N4O2/c1-17-24(18(2)31(30-17)23-10-5-4-6-11-23)29-25(32)20-8-7-9-22(15-20)28-26(33)27(3)16-19-12-13-21(27)14-19/h4-13,15,19,21H,14,16H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: ZQHTXOPPFPGPFW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 21369238) is N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)C2(C)CC3C=CC2C3)c1.

What is the InChIKey of N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is ZQHTXOPPFPGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-17-24(18(2)31(30-17)23-10-5-4-6-11-23)29-25(32)20-8-7-9-22(15-20)28-26(33)27(3)16-19-12-13-21(27)14-19/h4-13,15,19,21H,14,16H2,1-3H3,(H,28,33)(H,29,32).

What are the key properties of N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 21369238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).