methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H11F3N2O2 — CID 139263991

IUPACmethyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2C)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-5-3-4-6-10(8)18-7-9(12(19)20-2)11(17-18)13(14,15)16/h3-7H,1-2H3
InChIKeySUVRSDGLUHKPNI-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.99
Rot. Bonds2

About methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 139263991) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID139263991
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2C)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-5-3-4-6-10(8)18-7-9(12(19)20-2)11(17-18)13(14,15)16/h3-7H,1-2H3
InChIKeySUVRSDGLUHKPNI-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 139263991) is methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is COC(=O)c1cn(-c2ccccc2C)nc1C(F)(F)F.
What is the InChIKey of methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SUVRSDGLUHKPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-5-3-4-6-10(8)18-7-9(12(19)20-2)11(17-18)13(14,15)16/h3-7H,1-2H3.
What are the key properties of methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 139263991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).