(2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C12H7F5N2O2 — CID 3749327

IUPAC(2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(F)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H7F5N2O2/c1-19-5-7(10(18-19)12(15,16)17)11(20)21-9-3-2-6(13)4-8(9)14/h2-5H,1H3
InChIKeyUNAOENOOFGWMEX-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.94
Rot. Bonds2

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

(2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 3749327) has the molecular formula C12H7F5N2O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID3749327
Molecular FormulaC12H7F5N2O2
Molecular Weight306.19 g/mol
Exact Mass306.04
IUPAC Name(2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(F)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H7F5N2O2/c1-19-5-7(10(18-19)12(15,16)17)11(20)21-9-3-2-6(13)4-8(9)14/h2-5H,1H3
InChIKeyUNAOENOOFGWMEX-UHFFFAOYSA-N
XLogP2.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 3749327) is (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccc(F)cc2F)c(C(F)(F)F)n1.
What is the InChIKey of (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is UNAOENOOFGWMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O2/c1-19-5-7(10(18-19)12(15,16)17)11(20)21-9-3-2-6(13)4-8(9)14/h2-5H,1H3.
What are the key properties of (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
(2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 306.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3749327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).