ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate

C15H16ClNO2 — CID 2145753

IUPACethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(Cl)cc2)c[nH]c1C
InChIInChI=1S/C15H16ClNO2/c1-3-19-15(18)14-10(2)17-9-12(14)8-11-4-6-13(16)7-5-11/h4-7,9,17H,3,8H2,1-2H3
InChIKeyMHMPPZKIXAWTSO-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.74
Rot. Bonds4

About ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 2145753) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID2145753
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(Cl)cc2)c[nH]c1C
InChIInChI=1S/C15H16ClNO2/c1-3-19-15(18)14-10(2)17-9-12(14)8-11-4-6-13(16)7-5-11/h4-7,9,17H,3,8H2,1-2H3
InChIKeyMHMPPZKIXAWTSO-UHFFFAOYSA-N
XLogP3.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 2145753) is ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(Cl)cc2)c[nH]c1C.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is MHMPPZKIXAWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-3-19-15(18)14-10(2)17-9-12(14)8-11-4-6-13(16)7-5-11/h4-7,9,17H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2145753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).