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

C14H13F3N2O2 — CID 1489947

IUPAC(2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCc1cccc(OC(=O)c2cn(C)nc2C(F)(F)F)c1C
InChIInChI=1S/C14H13F3N2O2/c1-8-5-4-6-11(9(8)2)21-13(20)10-7-19(3)18-12(10)14(15,16)17/h4-7H,1-3H3
InChIKeyYHQUJOJKXDJUIK-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.27
Rot. Bonds2

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

(2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 1489947) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID1489947
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCc1cccc(OC(=O)c2cn(C)nc2C(F)(F)F)c1C
InChIInChI=1S/C14H13F3N2O2/c1-8-5-4-6-11(9(8)2)21-13(20)10-7-19(3)18-12(10)14(15,16)17/h4-7H,1-3H3
InChIKeyYHQUJOJKXDJUIK-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-naphthyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 850681
4-methoxyphenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1489945
N-[(2-ethoxyphenyl)methyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51103752
Ethyl 5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-4-carboxylate
CID 172433837
1-Methylchromeno[3,4-d]pyrazol-4-one
CID 14597857
2-Methoxyphenyl 3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxylate
CID 171665773
2-Propylchromeno[4,3-c]pyrazol-4-one
CID 139191793
4-cyanophenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 3697073
2,4-difluorophenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 3749327
(2-Fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 84599156
(4-Fluoro-2-methylphenyl) 1,3-dimethylpyrazole-4-carboxylate
CID 91659893
methyl (Z)-2-[2-methyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]but-2-enoate
CID 53890733

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 1489947) is (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cc1cccc(OC(=O)c2cn(C)nc2C(F)(F)F)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YHQUJOJKXDJUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8-5-4-6-11(9(8)2)21-13(20)10-7-19(3)18-12(10)14(15,16)17/h4-7H,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
(2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1489947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).