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

C13H8F3N3O2 — CID 3697073

IUPAC(4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(C#N)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)21-9-4-2-8(6-17)3-5-9/h2-5,7H,1H3
InChIKeyFVSDPEMCCGVHTA-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.53
Rot. Bonds2

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

(4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 3697073) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID3697073
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC Name(4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(C#N)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)21-9-4-2-8(6-17)3-5-9/h2-5,7H,1H3
InChIKeyFVSDPEMCCGVHTA-UHFFFAOYSA-N
XLogP2.53
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.53
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-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 3697073) is (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccc(C#N)cc2)c(C(F)(F)F)n1.
What is the InChIKey of (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is FVSDPEMCCGVHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)21-9-4-2-8(6-17)3-5-9/h2-5,7H,1H3.
What are the key properties of (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
(4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 295.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3697073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).