[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

C25H24BrClN6O4 — CID 69152220

IUPAC[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCN1C[C@@H](NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(CC2CC2)c2ccccc21
InChIInChI=1S/C25H24BrClN6O4/c1-32-13-17(24(35)33(12-14-10-11-14)19-9-5-4-8-18(19)32)28-25(36)37-23-20(26)21(30-31-23)29-22(34)15-6-2-3-7-16(15)27/h2-9,14,17H,10-13H2,1H3,(H,28,36)(H2,29,30,31,34)/t17-/m1/s1
InChIKeyDVNABVPHYQCBEE-QGZVFWFLSA-N
MW587.86 g/mol
LogP4.43
Rot. Bonds6

About [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 69152220) has the molecular formula C25H24BrClN6O4 and a molecular weight of 587.86 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
PubChem CID69152220
Molecular FormulaC25H24BrClN6O4
Molecular Weight587.86 g/mol
Exact Mass586.07
IUPAC Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCN1C[C@@H](NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(CC2CC2)c2ccccc21
InChIInChI=1S/C25H24BrClN6O4/c1-32-13-17(24(35)33(12-14-10-11-14)19-9-5-4-8-18(19)32)28-25(36)37-23-20(26)21(30-31-23)29-22(34)15-6-2-3-7-16(15)27/h2-9,14,17H,10-13H2,1H3,(H,28,36)(H2,29,30,31,34)/t17-/m1/s1
InChIKeyDVNABVPHYQCBEE-QGZVFWFLSA-N
XLogP4.43
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.86
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (CID 69152220) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is CN1C[C@@H](NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(CC2CC2)c2ccccc21.
What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is DVNABVPHYQCBEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24BrClN6O4/c1-32-13-17(24(35)33(12-14-10-11-14)19-9-5-4-8-18(19)32)28-25(36)37-23-20(26)21(30-31-23)29-22(34)15-6-2-3-7-16(15)27/h2-9,14,17H,10-13H2,1H3,(H,28,36)(H2,29,30,31,34)/t17-/m1/s1.
What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 587.86 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 69152220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).