4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide

C13H11BrF3N3O — CID 81455475

IUPAC4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCN(Cc1cn[nH]c1)C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3N3O/c1-20(7-8-5-18-19-6-8)12(21)9-2-3-11(14)10(4-9)13(15,16)17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyPFRVUZJKGBEEFK-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide

4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 81455475) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID81455475
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCN(Cc1cn[nH]c1)C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3N3O/c1-20(7-8-5-18-19-6-8)12(21)9-2-3-11(14)10(4-9)13(15,16)17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyPFRVUZJKGBEEFK-UHFFFAOYSA-N
XLogP3.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-methyl-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449756
4-bromo-N-(3-hydroxybutyl)-N-methyl-3-(trifluoromethyl)benzamide
CID 115735357
2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 79723302
2-fluoro-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 107676711
2,3-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 105381264
3-hydroxy-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 82829979
2-amino-3-chloro-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 113331776
2-(dimethylamino)-N-methyl-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 102737443
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 165385158
N-(furan-3-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 61151195
(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79999825
N,5-dimethyl-1-pentan-3-yl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
CID 138999626

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 81455475) is 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide is CN(Cc1cn[nH]c1)C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is PFRVUZJKGBEEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-20(7-8-5-18-19-6-8)12(21)9-2-3-11(14)10(4-9)13(15,16)17/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide?
4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 362.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 81455475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).