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

C22H19BrClN5O4 — CID 58770206

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide
SMILESCCN1C(=O)[C@H](NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)COc2ccccc21
InChIInChI=1S/C22H19BrClN5O4/c1-2-29-15-9-5-6-10-16(15)33-11-14(22(29)32)25-21(31)18-17(23)19(28-27-18)26-20(30)12-7-3-4-8-13(12)24/h3-10,14H,2,11H2,1H3,(H,25,31)(H2,26,27,28,30)/t14-/m1/s1
InChIKeyBRZOQTRSILWDNS-CQSZACIVSA-N
MW532.78 g/mol
LogP3.62
Rot. Bonds5

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 58770206) has the molecular formula C22H19BrClN5O4 and a molecular weight of 532.78 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID58770206
Molecular FormulaC22H19BrClN5O4
Molecular Weight532.78 g/mol
Exact Mass531.03
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide
SMILESCCN1C(=O)[C@H](NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)COc2ccccc21
InChIInChI=1S/C22H19BrClN5O4/c1-2-29-15-9-5-6-10-16(15)33-11-14(22(29)32)25-21(31)18-17(23)19(28-27-18)26-20(30)12-7-3-4-8-13(12)24/h3-10,14H,2,11H2,1H3,(H,25,31)(H2,26,27,28,30)/t14-/m1/s1
InChIKeyBRZOQTRSILWDNS-CQSZACIVSA-N
XLogP3.62
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.78
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide
CID 59773539
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
CID 91420104
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
CID 59773375
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
CID 11259614
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 11385508
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59773614
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773485
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 11293323
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide (CID 58770206) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide is CCN1C(=O)[C@H](NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)COc2ccccc21.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is BRZOQTRSILWDNS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19BrClN5O4/c1-2-29-15-9-5-6-10-16(15)33-11-14(22(29)32)25-21(31)18-17(23)19(28-27-18)26-20(30)12-7-3-4-8-13(12)24/h3-10,14H,2,11H2,1H3,(H,25,31)(H2,26,27,28,30)/t14-/m1/s1.
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 532.78 g/mol, XLogP of 3.62, 5 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)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58770206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).