ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C9H11F3N2O2 — CID 57441025

IUPACethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-3-16-8(15)7-4-6(2)13-14(7)5-9(10,11)12/h4H,3,5H2,1-2H3
InChIKeyNAONZFRLROHJPP-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.93
Rot. Bonds3

About ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 57441025) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID57441025
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-3-16-8(15)7-4-6(2)13-14(7)5-9(10,11)12/h4H,3,5H2,1-2H3
InChIKeyNAONZFRLROHJPP-UHFFFAOYSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 606540
5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2743794
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
CID 587721
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 1229838
1-Ethyl-5-methyl-1H-pyrazole-3-carboxylic acid
CID 16394827
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 517746
ethyl 4H,6H,7H-pyrazolo(3,2-c)(1,4)oxazine-2-carboxylate
CID 11845785
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
CID 12563617

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 57441025) is ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1CC(F)(F)F.
What is the InChIKey of ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is NAONZFRLROHJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-3-16-8(15)7-4-6(2)13-14(7)5-9(10,11)12/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 57441025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).