[4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

C27H20BrClN6O4 — CID 69153096

About [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

[4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 69153096) has the molecular formula C27H20BrClN6O4 and a molecular weight of 607.85 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

• Compound Name: [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
• PubChem CID: 69153096
• Molecular Formula: C27H20BrClN6O4
• Molecular Weight: 607.85 g/mol
• Exact Mass: 606.04
• IUPAC Name: [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
• SMILES: Cn1nc(OC(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c(Br)c1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H20BrClN6O4/c1-35-23(33-24(36)16-11-5-7-13-18(16)29)20(28)26(34-35)39-27(38)32-22-25(37)30-19-14-8-6-12-17(19)21(31-22)15-9-3-2-4-10-15/h2-14,22H,1H3,(H,30,37)(H,32,38)(H,33,36)
• InChIKey: STDFBFZXJFSJII-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 126.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.85
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?

The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (CID 69153096) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?

The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is Cn1nc(OC(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c(Br)c1NC(=O)c1ccccc1Cl.

What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?

The InChIKey is STDFBFZXJFSJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrClN6O4/c1-35-23(33-24(36)16-11-5-7-13-18(16)29)20(28)26(34-35)39-27(38)32-22-25(37)30-19-14-8-6-12-17(19)21(31-22)15-9-3-2-4-10-15/h2-14,22H,1H3,(H,30,37)(H,32,38)(H,33,36).

What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?

[4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 607.85 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl] N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 69153096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).