N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C13H11BrF3N3O — CID 87008385

IUPACN-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3O/c1-7-5-8(14)3-4-10(7)18-12(21)9-6-20(2)19-11(9)13(15,16)17/h3-6H,1-2H3,(H,18,21)
InChIKeyQHALSEZCMRPQQP-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.76
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008385) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008385
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC NameN-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3O/c1-7-5-8(14)3-4-10(7)18-12(21)9-6-20(2)19-11(9)13(15,16)17/h3-6H,1-2H3,(H,18,21)
InChIKeyQHALSEZCMRPQQP-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
N-(4-fluoro-2-methylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 35523427
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008601
N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86827659

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008385) is N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QHALSEZCMRPQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-7-5-8(14)3-4-10(7)18-12(21)9-6-20(2)19-11(9)13(15,16)17/h3-6H,1-2H3,(H,18,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 362.15 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).