4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C16H18BrClN4O2 — CID 56563429

IUPAC4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCCNC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C16H18BrClN4O2/c1-9(2)13-12(17)14(22-21-13)16(24)20-8-7-19-15(23)10-5-3-4-6-11(10)18/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeySBTJGXQQKGUMJL-UHFFFAOYSA-N
MW413.70 g/mol
LogP3.11
Rot. Bonds6

About 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56563429) has the molecular formula C16H18BrClN4O2 and a molecular weight of 413.70 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56563429
Molecular FormulaC16H18BrClN4O2
Molecular Weight413.70 g/mol
Exact Mass412.03
IUPAC Name4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCCNC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C16H18BrClN4O2/c1-9(2)13-12(17)14(22-21-13)16(24)20-8-7-19-15(23)10-5-3-4-6-11(10)18/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeySBTJGXQQKGUMJL-UHFFFAOYSA-N
XLogP3.11
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.70
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564381
4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567094
N-(3-bromobutyl)-2-chlorobenzamide
CID 114312542
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564965
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-oxo-6-propan-2-yl-1H-pyridine-3-carboxamide
CID 74235089
4-bromo-N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564869
2-chloro-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119703576
5-bromo-2-chloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 55659264
2-chloro-N-[2-[(2-methoxyacetyl)amino]ethyl]benzamide
CID 47029147
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56563429) is 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCCNC(=O)c2ccccc2Cl)c1Br.
What is the InChIKey of 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is SBTJGXQQKGUMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN4O2/c1-9(2)13-12(17)14(22-21-13)16(24)20-8-7-19-15(23)10-5-3-4-6-11(10)18/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 413.70 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56563429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).