4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H11BrF3N3O2 — CID 19268184

IUPAC4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1
InChIInChI=1S/C13H11BrF3N3O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-7-4-3-5-8(6-7)22-2/h3-6H,1-2H3,(H,18,21)
InChIKeyINJYIRGKLDJLMX-UHFFFAOYSA-N
MW378.15 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268184) has the molecular formula C13H11BrF3N3O2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268184
Molecular FormulaC13H11BrF3N3O2
Molecular Weight378.15 g/mol
Exact Mass377.00
IUPAC Name4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1
InChIInChI=1S/C13H11BrF3N3O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-7-4-3-5-8(6-7)22-2/h3-6H,1-2H3,(H,18,21)
InChIKeyINJYIRGKLDJLMX-UHFFFAOYSA-N
XLogP3.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268184) is 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is COc1cccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1.
What is the InChIKey of 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is INJYIRGKLDJLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-7-4-3-5-8(6-7)22-2/h3-6H,1-2H3,(H,18,21).
What are the key properties of 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 378.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).