ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate

C15H16F3N3O2 — CID 172639005

IUPACethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C15H16F3N3O2/c1-4-23-14(22)13-9(2)11(21(3)20-13)7-10-5-6-12(19-8-10)15(16,17)18/h5-6,8H,4,7H2,1-3H3
InChIKeySAGNBFFNMIQFHV-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.91
Rot. Bonds4

About ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate

ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate (PubChem CID 172639005) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate
PubChem CID172639005
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Nameethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C15H16F3N3O2/c1-4-23-14(22)13-9(2)11(21(3)20-13)7-10-5-6-12(19-8-10)15(16,17)18/h5-6,8H,4,7H2,1-3H3
InChIKeySAGNBFFNMIQFHV-UHFFFAOYSA-N
XLogP2.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl pyrazolo(1,5-a)pyridine-3-carboxylate
CID 2795464
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
Ethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770112
Dimethyl pyrazolo(1,5-a)pyridine-2,3-dicarboxylate
CID 2794621
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
2-oxo-2-phenylethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 886795
Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
ethyl 3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156009985
ethyl 3,5-dimethyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156011562
Ethyl 1-(3-methylbenzoyl)pyrazolo[4,3-c]pyridine-3-carboxylate
CID 162660835
Ethyl 1-(cyclopropanecarbonyl)pyrazolo[4,3-c]pyridine-3-carboxylate
CID 162662219
2,2,2-Trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616135

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate (CID 172639005) is ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(Cc2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate?
The InChIKey is SAGNBFFNMIQFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-4-23-14(22)13-9(2)11(21(3)20-13)7-10-5-6-12(19-8-10)15(16,17)18/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate?
ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 172639005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).