5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide

C9H11BrN4O — CID 126802170

IUPAC5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide
SMILESCCC(CC#N)NC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C9H11BrN4O/c1-2-6(3-4-11)12-9(15)7-5-8(10)14-13-7/h5-6H,2-3H2,1H3,(H,12,15)(H,13,14)
InChIKeyXELTVKLUELJSEC-UHFFFAOYSA-N
MW271.12 g/mol
LogP1.59
Rot. Bonds4

About 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide

5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 126802170) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID126802170
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide
SMILESCCC(CC#N)NC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C9H11BrN4O/c1-2-6(3-4-11)12-9(15)7-5-8(10)14-13-7/h5-6H,2-3H2,1H3,(H,12,15)(H,13,14)
InChIKeyXELTVKLUELJSEC-UHFFFAOYSA-N
XLogP1.59
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2H-pyrazole-3-carboxylic acid methylamide
CID 76963830
US10022354, Example 205
CID 121271035
Cyclaniliprole metabolite (YT-1327)
CID 165363159
3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
CID 166414309
3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride
CID 166419831
3-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 130679929
5-bromo-N,N-dimethyl-1H-pyrazole-3-carboxamide
CID 130842150
5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide
CID 170606818
5-bromo-N-(2-cyclopropyl-2-oxoethyl)-1H-pyrazole-3-carboxamide
CID 171660915
(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 175726981
(5-bromo-1H-pyrazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 175868540
N-(1-cyanoethyl)-1H-pyrazole-5-carboxamide
CID 17876794

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide (CID 126802170) is 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide is CCC(CC#N)NC(=O)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is XELTVKLUELJSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-2-6(3-4-11)12-9(15)7-5-8(10)14-13-7/h5-6H,2-3H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide?
5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 271.12 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 126802170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).