(4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H11F3N2O3 — CID 1489945

IUPAC(4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3/c1-18-7-10(11(17-18)13(14,15)16)12(19)21-9-5-3-8(20-2)4-6-9/h3-7H,1-2H3
InChIKeyLKHSWGIGDMRTHS-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.67
Rot. Bonds3

About (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

(4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 1489945) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID1489945
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3/c1-18-7-10(11(17-18)13(14,15)16)12(19)21-9-5-3-8(20-2)4-6-9/h3-7H,1-2H3
InChIKeyLKHSWGIGDMRTHS-UHFFFAOYSA-N
XLogP2.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 1489945) is (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is COc1ccc(OC(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is LKHSWGIGDMRTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-18-7-10(11(17-18)13(14,15)16)12(19)21-9-5-3-8(20-2)4-6-9/h3-7H,1-2H3.
What are the key properties of (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
(4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1489945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).