methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate

C7H7F3N2O3 — CID 174854738

IUPACmethyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(OCC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O3/c1-14-6(13)5-2-3-12(11-5)15-4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyLRNNVLYXRDZTBN-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.66
Rot. Bonds3

About methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate

methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate (PubChem CID 174854738) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate
PubChem CID174854738
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Namemethyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(OCC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O3/c1-14-6(13)5-2-3-12(11-5)15-4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyLRNNVLYXRDZTBN-UHFFFAOYSA-N
XLogP0.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1H-pyrazole-3-carboxylate
CID 565662
Ethyl 1H-pyrazole-3-carboxylate
CID 7147518
1H-Pyrazole-3-carboxylic acid, butyl ester
CID 183571
Methyl 1,2,3-triazine-4-carboxylate
CID 15152498
Propan-2-yl 1H-pyrazole-5-carboxylate
CID 14149250
Methyl 1-amino-1H-pyrazole-5-carboxylate
CID 15152492
methyl 1H-pyrazole-5-carboxylate hydrochloride
CID 23294643
(Trifluoromethyl)pyrazolate
CID 130890400
2,2,2-trifluoroethyl 1H-pyrazole-5-carboxylate
CID 153920014
Ethyl 1-hydroxy-1H-pyrazole-3-carboxylate
CID 15194492
Ethoxycarbonyltriazine
CID 129795457
ethyl 1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 19622698

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate (CID 174854738) is methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate is COC(=O)c1ccn(OCC(F)(F)F)n1.
What is the InChIKey of methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate?
The InChIKey is LRNNVLYXRDZTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-14-6(13)5-2-3-12(11-5)15-4-7(8,9)10/h2-3H,4H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate?
methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate has a molecular weight of 224.14 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate is sourced from PubChem (CID 174854738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).