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

C22H19BrClN5O4 — CID 69153531

IUPAC[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate
SMILESCN1CCc2ccccc2C(NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1=O
InChIInChI=1S/C22H19BrClN5O4/c1-29-11-10-12-6-2-3-7-13(12)17(21(29)31)25-22(32)33-20-16(23)18(27-28-20)26-19(30)14-8-4-5-9-15(14)24/h2-9,17H,10-11H2,1H3,(H,25,32)(H2,26,27,28,30)
InChIKeyCNOXBAKKOQYDIX-UHFFFAOYSA-N
MW532.78 g/mol
LogP3.92
Rot. Bonds4

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

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate (PubChem CID 69153531) has the molecular formula C22H19BrClN5O4 and a molecular weight of 532.78 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate.

Molecular Properties

Compound Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate
PubChem CID69153531
Molecular FormulaC22H19BrClN5O4
Molecular Weight532.78 g/mol
Exact Mass531.03
IUPAC Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate
SMILESCN1CCc2ccccc2C(NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1=O
InChIInChI=1S/C22H19BrClN5O4/c1-29-11-10-12-6-2-3-7-13(12)17(21(29)31)25-22(32)33-20-16(23)18(27-28-20)26-19(30)14-8-4-5-9-15(14)24/h2-9,17H,10-11H2,1H3,(H,25,32)(H2,26,27,28,30)
InChIKeyCNOXBAKKOQYDIX-UHFFFAOYSA-N
XLogP3.92
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.78
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate
CID 69153535
[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
benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate
CID 69154051
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate
CID 69152448
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 69153829
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate
CID 69153864
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
CID 70641742
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate
CID 69191670
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
CID 59773576
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59773614
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
2-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288569

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate?
The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate (CID 69153531) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate.
What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate?
The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate is CN1CCc2ccccc2C(NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1=O.
What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate?
The InChIKey is CNOXBAKKOQYDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5O4/c1-29-11-10-12-6-2-3-7-13(12)17(21(29)31)25-22(32)33-20-16(23)18(27-28-20)26-19(30)14-8-4-5-9-15(14)24/h2-9,17H,10-11H2,1H3,(H,25,32)(H2,26,27,28,30).
What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate?
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate has a molecular weight of 532.78 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate is sourced from PubChem (CID 69153531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).