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

C23H21BrClN5O3 — CID 59773576

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCC1CC(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(C)c2ccccc21
InChIInChI=1S/C23H21BrClN5O3/c1-12-11-16(23(33)30(2)17-10-6-4-7-13(12)17)26-22(32)19-18(24)20(29-28-19)27-21(31)14-8-3-5-9-15(14)25/h3-10,12,16H,11H2,1-2H3,(H,26,32)(H2,27,28,29,31)
InChIKeyVTUXTXZSDDQEBS-UHFFFAOYSA-N
MW530.81 g/mol
LogP4.35
Rot. Bonds4

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 59773576) has the molecular formula C23H21BrClN5O3 and a molecular weight of 530.81 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID59773576
Molecular FormulaC23H21BrClN5O3
Molecular Weight530.81 g/mol
Exact Mass529.05
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCC1CC(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)C(=O)N(C)c2ccccc21
InChIInChI=1S/C23H21BrClN5O3/c1-12-11-16(23(33)30(2)17-10-6-4-7-13(12)17)26-22(32)19-18(24)20(29-28-19)27-21(31)14-8-3-5-9-15(14)25/h3-10,12,16H,11H2,1-2H3,(H,26,32)(H2,27,28,29,31)
InChIKeyVTUXTXZSDDQEBS-UHFFFAOYSA-N
XLogP4.35
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.81
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 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) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide is CC1CC(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-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is VTUXTXZSDDQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O3/c1-12-11-16(23(33)30(2)17-10-6-4-7-13(12)17)26-22(32)19-18(24)20(29-28-19)27-21(31)14-8-3-5-9-15(14)25/h3-10,12,16H,11H2,1-2H3,(H,26,32)(H2,27,28,29,31).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 530.81 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59773576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).