ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate

C18H13F3N4O2 — CID 134178069

IUPACethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N
InChIInChI=1S/C18H13F3N4O2/c1-2-27-17(26)14-10-25(24-16(14)7-22)9-11-3-4-15-12(5-11)6-13(8-23-15)18(19,20)21/h3-6,8,10H,2,9H2,1H3
InChIKeyLFIKTMSIVVICAG-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.55
Rot. Bonds4

About ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate

ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate (PubChem CID 134178069) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate
PubChem CID134178069
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Nameethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N
InChIInChI=1S/C18H13F3N4O2/c1-2-27-17(26)14-10-25(24-16(14)7-22)9-11-3-4-15-12(5-11)6-13(8-23-15)18(19,20)21/h3-6,8,10H,2,9H2,1H3
InChIKeyLFIKTMSIVVICAG-UHFFFAOYSA-N
XLogP3.55
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate (CID 134178069) is ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N.
What is the InChIKey of ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is LFIKTMSIVVICAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-2-27-17(26)14-10-25(24-16(14)7-22)9-11-3-4-15-12(5-11)6-13(8-23-15)18(19,20)21/h3-6,8,10H,2,9H2,1H3.
What are the key properties of ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate?
ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 374.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 134178069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).