4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H9BrF3N3O2 — CID 19268134

IUPAC4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccccc2O)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O2/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-4-2-3-5-7(6)20/h2-5,20H,1H3,(H,17,21)
InChIKeyOSHFWPPMKRIDDP-UHFFFAOYSA-N
MW364.12 g/mol
LogP3.16
Rot. Bonds2

About 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268134) has the molecular formula C12H9BrF3N3O2 and a molecular weight of 364.12 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268134
Molecular FormulaC12H9BrF3N3O2
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccccc2O)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O2/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-4-2-3-5-7(6)20/h2-5,20H,1H3,(H,17,21)
InChIKeyOSHFWPPMKRIDDP-UHFFFAOYSA-N
XLogP3.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268134) is 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccccc2O)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is OSHFWPPMKRIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-4-2-3-5-7(6)20/h2-5,20H,1H3,(H,17,21).
What are the key properties of 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 364.12 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).