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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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).