ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H14F3N3O3 — CID 155948034

IUPACethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccn(C)c(=O)c2)nc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O3/c1-3-23-13(22)10-8-20(18-12(10)14(15,16)17)7-9-4-5-19(2)11(21)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyZBPYWFXTZCISRG-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.83
Rot. Bonds4

About ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 155948034) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID155948034
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nameethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccn(C)c(=O)c2)nc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O3/c1-3-23-13(22)10-8-20(18-12(10)14(15,16)17)7-9-4-5-19(2)11(21)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyZBPYWFXTZCISRG-UHFFFAOYSA-N
XLogP1.83
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 121366516
ethyl 5-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylate
CID 155954552
ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 86778975
ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 66678093
ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 166372462
ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 153125276
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate
CID 139934929
2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 58370523
2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 121213295

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 155948034) is ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccn(C)c(=O)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZBPYWFXTZCISRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-3-23-13(22)10-8-20(18-12(10)14(15,16)17)7-9-4-5-19(2)11(21)6-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 329.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 155948034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).