N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C18H14ClN3O2 — CID 4798599

IUPACN-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2/c1-12-16(15(10-20)18(24-12)22-8-2-3-9-22)17(23)21-11-13-4-6-14(19)7-5-13/h2-9H,11H2,1H3,(H,21,23)
InChIKeyPLXNSUUETAPGHE-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.83
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 4798599) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID4798599
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC NameN-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2/c1-12-16(15(10-20)18(24-12)22-8-2-3-9-22)17(23)21-11-13-4-6-14(19)7-5-13/h2-9H,11H2,1H3,(H,21,23)
InChIKeyPLXNSUUETAPGHE-UHFFFAOYSA-N
XLogP3.83
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 4798599) is N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is PLXNSUUETAPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-12-16(15(10-20)18(24-12)22-8-2-3-9-22)17(23)21-11-13-4-6-14(19)7-5-13/h2-9H,11H2,1H3,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 339.78 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 4798599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).