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

C21H17BrClN5O3 — CID 59773375

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2CCc3ccccc3NC2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C21H17BrClN5O3/c22-16-17(27-28-18(16)26-19(29)12-6-2-3-7-13(12)23)21(31)25-15-10-9-11-5-1-4-8-14(11)24-20(15)30/h1-8,15H,9-10H2,(H,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyHSXSLMVWRWJYHD-UHFFFAOYSA-N
MW502.76 g/mol
LogP3.76
Rot. Bonds4

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 59773375) has the molecular formula C21H17BrClN5O3 and a molecular weight of 502.76 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID59773375
Molecular FormulaC21H17BrClN5O3
Molecular Weight502.76 g/mol
Exact Mass501.02
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2CCc3ccccc3NC2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C21H17BrClN5O3/c22-16-17(27-28-18(16)26-19(29)12-6-2-3-7-13(12)23)21(31)25-15-10-9-11-5-1-4-8-14(11)24-20(15)30/h1-8,15H,9-10H2,(H,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyHSXSLMVWRWJYHD-UHFFFAOYSA-N
XLogP3.76
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.76
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide (CID 59773375) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NC2CCc3ccccc3NC2=O)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is HSXSLMVWRWJYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O3/c22-16-17(27-28-18(16)26-19(29)12-6-2-3-7-13(12)23)21(31)25-15-10-9-11-5-1-4-8-14(11)24-20(15)30/h1-8,15H,9-10H2,(H,24,30)(H,25,31)(H2,26,27,28,29).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 502.76 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59773375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).