ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane

C19H24N2O2 — CID 143040541

IUPACethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1c(-c2ccc(C)cc2)c(C#N)cn1C
InChIInChI=1S/C16H16N2O2.C3H8/c1-4-20-16(19)15-14(13(9-17)10-18(15)3)12-7-5-11(2)6-8-12;1-3-2/h5-8,10H,4H2,1-3H3;3H2,1-2H3
InChIKeyFOIRVINLAMOZTG-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.47
Rot. Bonds3

About ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane

ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane (PubChem CID 143040541) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane.

Molecular Properties

Compound Nameethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
PubChem CID143040541
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1c(-c2ccc(C)cc2)c(C#N)cn1C
InChIInChI=1S/C16H16N2O2.C3H8/c1-4-20-16(19)15-14(13(9-17)10-18(15)3)12-7-5-11(2)6-8-12;1-3-2/h5-8,10H,4H2,1-3H3;3H2,1-2H3
InChIKeyFOIRVINLAMOZTG-UHFFFAOYSA-N
XLogP4.47
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
CID 143040412
ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
CID 69020979
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123
ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69055679
ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69023196
ethyl 4-cyano-3-[4-(1H-indol-7-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020213
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 143040597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane?
The IUPAC name of ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane (CID 143040541) is ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane.
What is the SMILES notation for ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane?
The canonical SMILES for ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane is CCC.CCOC(=O)c1c(-c2ccc(C)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane?
The InChIKey is FOIRVINLAMOZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C3H8/c1-4-20-16(19)15-14(13(9-17)10-18(15)3)12-7-5-11(2)6-8-12;1-3-2/h5-8,10H,4H2,1-3H3;3H2,1-2H3.
What are the key properties of ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane?
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane has a molecular weight of 312.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane is sourced from PubChem (CID 143040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).