N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide

C9H14BrN3O — CID 114316784

IUPACN-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide
SMILESCC(CCBr)CNC(=O)c1ccn[nH]1
InChIInChI=1S/C9H14BrN3O/c1-7(2-4-10)6-11-9(14)8-3-5-12-13-8/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,12,13)
InChIKeyGELLAMNVLRKNET-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.56
Rot. Bonds5

About N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide

N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide (PubChem CID 114316784) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide
PubChem CID114316784
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC NameN-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide
SMILESCC(CCBr)CNC(=O)c1ccn[nH]1
InChIInChI=1S/C9H14BrN3O/c1-7(2-4-10)6-11-9(14)8-3-5-12-13-8/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,12,13)
InChIKeyGELLAMNVLRKNET-UHFFFAOYSA-N
XLogP1.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(1H-pyrazole-5-carbonylamino)methyl]butanoic acid
CID 65220054
N-(2-amino-4-methylpentyl)-1H-pyrazole-5-carboxamide
CID 107158805
N-[2-(2-chloroethyl)pentyl]-1H-pyrazole-5-carboxamide
CID 106117591
5-bromo-N-(4-bromo-2-methylbutyl)furan-2-carboxamide
CID 114316711
N-(4-bromo-2-methylbutyl)-2-methylpyridine-3-carboxamide
CID 114316893
N-(4-bromo-2-methylbutyl)-3-hydroxypyridine-4-carboxamide
CID 114316791
N-(4-bromo-2-methylbutyl)-2-hydroxybenzamide
CID 114316832
N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide
CID 83179850
3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
CID 114316813
2-phenyl-3-(1H-pyrazole-5-carbonylamino)propanoic acid
CID 55128680
N-(2-amino-2-phenylethyl)-1H-pyrazole-5-carboxamide
CID 63120557
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide (CID 114316784) is N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide is CC(CCBr)CNC(=O)c1ccn[nH]1.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide?
The InChIKey is GELLAMNVLRKNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-7(2-4-10)6-11-9(14)8-3-5-12-13-8/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,12,13).
What are the key properties of N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide?
N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide has a molecular weight of 260.13 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 114316784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).