4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile

C15H16ClN3O — CID 100767755

IUPAC4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
SMILESCOCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O/c1-20-7-6-19-13(10-17)9-14(18)15(19)8-11-2-4-12(16)5-3-11/h2-5,9H,6-8,18H2,1H3
InChIKeyXGWLULPMEVWHPY-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.83
Rot. Bonds5

About 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile

4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile (PubChem CID 100767755) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
PubChem CID100767755
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
SMILESCOCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O/c1-20-7-6-19-13(10-17)9-14(18)15(19)8-11-2-4-12(16)5-3-11/h2-5,9H,6-8,18H2,1H3
InChIKeyXGWLULPMEVWHPY-UHFFFAOYSA-N
XLogP2.83
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.83
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-methoxyethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile (CID 100767755) is 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile is COCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
The InChIKey is XGWLULPMEVWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-20-7-6-19-13(10-17)9-14(18)15(19)8-11-2-4-12(16)5-3-11/h2-5,9H,6-8,18H2,1H3.
What are the key properties of 4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile has a molecular weight of 289.77 g/mol, XLogP of 2.83, 5 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-methoxyethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100767755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).