ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C11H11F3N4O2 — CID 66677832

IUPACethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cn(C)cn2)nc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O2/c1-3-20-10(19)7-4-18(8-5-17(2)6-15-8)16-9(7)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyWVVIKTCBQLMXPF-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.80
Rot. Bonds3

About ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 66677832) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID66677832
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Nameethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cn(C)cn2)nc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O2/c1-3-20-10(19)7-4-18(8-5-17(2)6-15-8)16-9(7)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyWVVIKTCBQLMXPF-UHFFFAOYSA-N
XLogP1.80
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2809025
Methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809127
5-(2-ethyl-1H-imidazol-1-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 61405506
Ethyl 7-(1,3-dimethylpyrazole-4-carbonyl)-2-(trifluoromethyl)-5H,6H,8H-imidazo[1,2-A]pyrazine-3-carboxylate
CID 92424359
ethyl 7-(1-ethyl-3-methylpyrazole-4-carbonyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
CID 92424424
Ethyl 5-(difluoromethyl)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrazole-4-carboxylate
CID 121583014
Ethyl 2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2768095
Methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 18174938
Ethyl 2-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidine-5-carboxylate
CID 57552013
Ethyl 7-(trifluoromethyl)imidazo[1,2-a]pyrimidine-6-carboxylate
CID 57758483
Ethyl 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 57963764
Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 59579911

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 66677832) is ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cn(C)cn2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WVVIKTCBQLMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-3-20-10(19)7-4-18(8-5-17(2)6-15-8)16-9(7)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 288.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 66677832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).