3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide

C16H20BrN3O — CID 86936191

IUPAC3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
SMILESCCC(C)CN(C)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H20BrN3O/c1-4-11(2)10-20(3)16(21)15-9-14(18-19-15)12-5-7-13(17)8-6-12/h5-9,11H,4,10H2,1-3H3,(H,18,19)
InChIKeyIDXGCDDQUXNEIW-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.96
Rot. Bonds5

About 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide (PubChem CID 86936191) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
PubChem CID86936191
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
SMILESCCC(C)CN(C)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H20BrN3O/c1-4-11(2)10-20(3)16(21)15-9-14(18-19-15)12-5-7-13(17)8-6-12/h5-9,11H,4,10H2,1-3H3,(H,18,19)
InChIKeyIDXGCDDQUXNEIW-UHFFFAOYSA-N
XLogP3.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide
CID 166193049
3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228642
3-(4-bromophenyl)-N-ethyl-N-phenyl-1H-pyrazole-5-carboxamide
CID 39584379
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
3-(4-chlorophenyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 39947953
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
N-(1-aminopropan-2-yl)-3-(4-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119581386
N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 75392281
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 39459167
N-(3-amino-4-methylpentyl)-3-(4-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119657391

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide (CID 86936191) is 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide is CCC(C)CN(C)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IDXGCDDQUXNEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-4-11(2)10-20(3)16(21)15-9-14(18-19-15)12-5-7-13(17)8-6-12/h5-9,11H,4,10H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86936191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).