N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide

C24H21BrCl2N6O2 — CID 89111812

About N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide

N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide (PubChem CID 89111812) has the molecular formula C24H21BrCl2N6O2 and a molecular weight of 576.28 g/mol. Its IUPAC name is N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide
• PubChem CID: 89111812
• Molecular Formula: C24H21BrCl2N6O2
• Molecular Weight: 576.28 g/mol
• Exact Mass: 574.03
• IUPAC Name: N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NNCc2ccccc2)c1NC(=O)c1cc(Br)nn1C1=NC=CCC1Cl
• InChI: InChI=1S/C24H21BrCl2N6O2/c1-14-10-16(26)11-17(23(34)31-29-13-15-6-3-2-4-7-15)21(14)30-24(35)19-12-20(25)32-33(19)22-18(27)8-5-9-28-22/h2-7,9-12,18,29H,8,13H2,1H3,(H,30,35)(H,31,34)
• InChIKey: GNBHWPXYPAMSAV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 100.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.28
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide (CID 89111812) is N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NNCc2ccccc2)c1NC(=O)c1cc(Br)nn1C1=NC=CCC1Cl.

What is the InChIKey of N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide?

The InChIKey is GNBHWPXYPAMSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N6O2/c1-14-10-16(26)11-17(23(34)31-29-13-15-6-3-2-4-7-15)21(14)30-24(35)19-12-20(25)32-33(19)22-18(27)8-5-9-28-22/h2-7,9-12,18,29H,8,13H2,1H3,(H,30,35)(H,31,34).

What are the key properties of N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide?

N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide has a molecular weight of 576.28 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(benzylamino)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-3,4-dihydropyridin-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 89111812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).