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

C12H9ClF3N3O2 — CID 71579623

IUPACN-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Cl)cc2O)c(C(F)(F)F)n1
InChIInChI=1S/C12H9ClF3N3O2/c1-19-5-7(10(18-19)12(14,15)16)11(21)17-8-3-2-6(13)4-9(8)20/h2-5,20H,1H3,(H,17,21)
InChIKeyQUPTZJUQUSXONR-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.05
Rot. Bonds2

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

N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 71579623) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID71579623
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC NameN-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Cl)cc2O)c(C(F)(F)F)n1
InChIInChI=1S/C12H9ClF3N3O2/c1-19-5-7(10(18-19)12(14,15)16)11(21)17-8-3-2-6(13)4-9(8)20/h2-5,20H,1H3,(H,17,21)
InChIKeyQUPTZJUQUSXONR-UHFFFAOYSA-N
XLogP3.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.05
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 N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 71579623) is N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Cl)cc2O)c(C(F)(F)F)n1.
What is the InChIKey of N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QUPTZJUQUSXONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-19-5-7(10(18-19)12(14,15)16)11(21)17-8-3-2-6(13)4-9(8)20/h2-5,20H,1H3,(H,17,21).
What are the key properties of N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 319.67 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71579623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).