ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate

C16H15FN2O2 — CID 105421773

IUPACethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2O2/c1-3-21-16(20)15-11(2)6-7-19(15)10-13-5-4-12(9-18)8-14(13)17/h4-8H,3,10H2,1-2H3
InChIKeySSIUDILHYSCULB-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.03
Rot. Bonds4

About ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate

ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate (PubChem CID 105421773) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
PubChem CID105421773
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Nameethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2O2/c1-3-21-16(20)15-11(2)6-7-19(15)10-13-5-4-12(9-18)8-14(13)17/h4-8H,3,10H2,1-2H3
InChIKeySSIUDILHYSCULB-UHFFFAOYSA-N
XLogP3.03
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 17468293
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 43120911
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
CID 102668753
3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 62885691
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate (CID 105421773) is ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1Cc1ccc(C#N)cc1F.
What is the InChIKey of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
The InChIKey is SSIUDILHYSCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-3-21-16(20)15-11(2)6-7-19(15)10-13-5-4-12(9-18)8-14(13)17/h4-8H,3,10H2,1-2H3.
What are the key properties of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).