4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile

C18H19ClN4O — CID 100768781

IUPAC4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1CC(=O)N1CCCC1
InChIInChI=1S/C18H19ClN4O/c19-14-5-3-13(4-6-14)9-17-16(21)10-15(11-20)23(17)12-18(24)22-7-1-2-8-22/h3-6,10H,1-2,7-9,12,21H2
InChIKeyAWJGTFCICCWAOW-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.81
Rot. Bonds4

About 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile

4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile (PubChem CID 100768781) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile
PubChem CID100768781
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1CC(=O)N1CCCC1
InChIInChI=1S/C18H19ClN4O/c19-14-5-3-13(4-6-14)9-17-16(21)10-15(11-20)23(17)12-18(24)22-7-1-2-8-22/h3-6,10H,1-2,7-9,12,21H2
InChIKeyAWJGTFCICCWAOW-UHFFFAOYSA-N
XLogP2.81
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile (CID 100768781) is 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile is N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1CC(=O)N1CCCC1.
What is the InChIKey of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile?
The InChIKey is AWJGTFCICCWAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-14-5-3-13(4-6-14)9-17-16(21)10-15(11-20)23(17)12-18(24)22-7-1-2-8-22/h3-6,10H,1-2,7-9,12,21H2.
What are the key properties of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile?
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile has a molecular weight of 342.83 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100768781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).