N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

C10H16BrN3O2 — CID 106156313

IUPACN-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOCC(CCBr)NC(=O)c1cn[nH]c1C
InChIInChI=1S/C10H16BrN3O2/c1-7-9(5-12-14-7)10(15)13-8(3-4-11)6-16-2/h5,8H,3-4,6H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyZETSRGLVRBQSNG-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.25
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 106156313) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID106156313
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOCC(CCBr)NC(=O)c1cn[nH]c1C
InChIInChI=1S/C10H16BrN3O2/c1-7-9(5-12-14-7)10(15)13-8(3-4-11)6-16-2/h5,8H,3-4,6H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyZETSRGLVRBQSNG-UHFFFAOYSA-N
XLogP1.25
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 106155964
5-methyl-N-pentan-3-yl-1H-pyrazole-4-carboxamide
CID 63996997
N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114310722
N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide
CID 106156171
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(4-bromo-1-methoxybutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 106155981
N-(2-methoxyethoxy)-5-methyl-1H-pyrazole-4-carboxamide
CID 79676894
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114301001
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (CID 106156313) is N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is COCC(CCBr)NC(=O)c1cn[nH]c1C.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is ZETSRGLVRBQSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-7-9(5-12-14-7)10(15)13-8(3-4-11)6-16-2/h5,8H,3-4,6H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 290.16 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 106156313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).