N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide

C23H25Cl2N5O2 — CID 87853949

About N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide

N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 87853949) has the molecular formula C23H25Cl2N5O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 87853949
• Molecular Formula: C23H25Cl2N5O2
• Molecular Weight: 474.39 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(C(=O)N2CC3=C(Nc4ccccc42)N(C)N(Cl)C3)cc1Cl
• InChI: InChI=1S/C23H25Cl2N5O2/c1-14(2)22(31)26-11-16-9-8-15(10-18(16)24)23(32)29-12-17-13-30(25)28(3)21(17)27-19-6-4-5-7-20(19)29/h4-10,14,27H,11-13H2,1-3H3,(H,26,31)
• InChIKey: WPWZQOMOXYWPGY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.39
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide (CID 87853949) is N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(=O)N2CC3=C(Nc4ccccc42)N(C)N(Cl)C3)cc1Cl.

What is the InChIKey of N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide?

The InChIKey is WPWZQOMOXYWPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2/c1-14(2)22(31)26-11-16-9-8-15(10-18(16)24)23(32)29-12-17-13-30(25)28(3)21(17)27-19-6-4-5-7-20(19)29/h4-10,14,27H,11-13H2,1-3H3,(H,26,31).

What are the key properties of N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide?

N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 474.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-(2-chloro-1-methyl-4,10-dihydro-3H-pyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 87853949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).