5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide

C8H11BrClN3O — CID 131020849

IUPAC5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCC(CCl)NC(=O)c1cnn(C)c1Br
InChIInChI=1S/C8H11BrClN3O/c1-5(3-10)12-8(14)6-4-11-13(2)7(6)9/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyKCKJSVGISPEFFQ-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.54
Rot. Bonds3

About 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide

5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 131020849) has the molecular formula C8H11BrClN3O and a molecular weight of 280.55 g/mol. Its IUPAC name is 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
PubChem CID131020849
Molecular FormulaC8H11BrClN3O
Molecular Weight280.55 g/mol
Exact Mass278.98
IUPAC Name5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCC(CCl)NC(=O)c1cnn(C)c1Br
InChIInChI=1S/C8H11BrClN3O/c1-5(3-10)12-8(14)6-4-11-13(2)7(6)9/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyKCKJSVGISPEFFQ-UHFFFAOYSA-N
XLogP1.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
CID 126997629
5-bromo-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 130710917
5-bromo-N-(1,1-difluoropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 130774403
5-bromo-N-(2-fluoroethyl)-1-methylpyrazole-4-carboxamide
CID 131223958
5-chloro-N-isopropyl-1-methyl-1H-pyrazole-4-carboxamide
CID 2777746
5-chloro-1-methyl-N-cyclopropyl-1H-pyrazole-4-carboxamide
CID 13821989
5-bromo-1-tert-butyl-N-methylpyrazole-4-carboxamide
CID 13821990
5-bromo-1-tert-butyl-N-cyclopropylpyrazole-4-carboxamide
CID 13821992
5-bromo-1-tert-butyl-N-ethylpyrazole-4-carboxamide
CID 13821993
5-bromo-1-tert-butyl-N-propan-2-ylpyrazole-4-carboxamide
CID 13821994
1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 19281043
1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 19474570

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide (CID 131020849) is 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide is CC(CCl)NC(=O)c1cnn(C)c1Br.
What is the InChIKey of 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is KCKJSVGISPEFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O/c1-5(3-10)12-8(14)6-4-11-13(2)7(6)9/h4-5H,3H2,1-2H3,(H,12,14).
What are the key properties of 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide?
5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 280.55 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 131020849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).