4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide

C22H20BrClN6O3 — CID 59773436

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 59773436) has the molecular formula C22H20BrClN6O3 and a molecular weight of 531.80 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 59773436
• Molecular Formula: C22H20BrClN6O3
• Molecular Weight: 531.80 g/mol
• Exact Mass: 530.05
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide
• SMILES: CN1C[C@@H](NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(C)c2ccccc21
• InChI: InChI=1S/C22H20BrClN6O3/c1-29-11-14(22(33)30(2)16-10-6-5-9-15(16)29)25-21(32)18-17(23)19(28-27-18)26-20(31)12-7-3-4-8-13(12)24/h3-10,14H,11H2,1-2H3,(H,25,32)(H2,26,27,28,31)/t14-/m1/s1
• InChIKey: VVRUOYHKZDZIHF-CQSZACIVSA-N
• XLogP: 3.29
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.80
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide (CID 59773436) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide is CN1C[C@@H](NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(C)c2ccccc21.

What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is VVRUOYHKZDZIHF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20BrClN6O3/c1-29-11-14(22(33)30(2)16-10-6-5-9-15(16)29)25-21(32)18-17(23)19(28-27-18)26-20(31)12-7-3-4-8-13(12)24/h3-10,14H,11H2,1-2H3,(H,25,32)(H2,26,27,28,31)/t14-/m1/s1.

What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide?

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 531.80 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59773436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).