ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate

C7H7F3N2O2 — CID 14616553

IUPACethyl 1-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C7H7F3N2O2/c1-2-14-6(13)5-3-11-12(4-5)7(8,9)10/h3-4H,2H2,1H3
InChIKeyLQDYDEXIHRPPPN-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.54
Rot. Bonds2

About ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 14616553) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID14616553
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Nameethyl 1-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C7H7F3N2O2/c1-2-14-6(13)5-3-11-12(4-5)7(8,9)10/h3-4H,2H2,1H3
InChIKeyLQDYDEXIHRPPPN-UHFFFAOYSA-N
XLogP1.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
Ethyl 5-Chloro-1-methyl-1H-pyrazole-4-carboxylate
CID 2758821
1-(2,2,2-Trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 16490804
2-(4-(methoxycarbonyl)-1H-pyrazol-1-yl)acetic acid
CID 19576734
1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 19622816
1-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 33781818
Ethyl 5-Bromo-1-methyl-1H-pyrazole-4-carboxylate
CID 53302113
1-(3,3,3-trifluoropropyl)-1H-pyrazole-4-carboxylic acid
CID 64565696
1-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 67362059
ethyl 1-tert-butyl-5-iodo-1H-pyrazole-4-carboxylate
CID 67491466
ethyl 1-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616551

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate (CID 14616553) is ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is LQDYDEXIHRPPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-2-14-6(13)5-3-11-12(4-5)7(8,9)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 208.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14616553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).