4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile

C21H22N4 — CID 145041253

IUPAC4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile
SMILESCCN(CC)c1ccc(-c2ccc(-c3ccncc3C#N)n2C)cc1
InChIInChI=1S/C21H22N4/c1-4-25(5-2)18-8-6-16(7-9-18)20-10-11-21(24(20)3)19-12-13-23-15-17(19)14-22/h6-13,15H,4-5H2,1-3H3
InChIKeyPMCYZNBWXSSISC-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.47
Rot. Bonds5

About 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile

4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 145041253) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID145041253
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile
SMILESCCN(CC)c1ccc(-c2ccc(-c3ccncc3C#N)n2C)cc1
InChIInChI=1S/C21H22N4/c1-4-25(5-2)18-8-6-16(7-9-18)20-10-11-21(24(20)3)19-12-13-23-15-17(19)14-22/h6-13,15H,4-5H2,1-3H3
InChIKeyPMCYZNBWXSSISC-UHFFFAOYSA-N
XLogP4.47
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile (CID 145041253) is 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile is CCN(CC)c1ccc(-c2ccc(-c3ccncc3C#N)n2C)cc1.
What is the InChIKey of 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is PMCYZNBWXSSISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-4-25(5-2)18-8-6-16(7-9-18)20-10-11-21(24(20)3)19-12-13-23-15-17(19)14-22/h6-13,15H,4-5H2,1-3H3.
What are the key properties of 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile?
4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 330.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(diethylamino)phenyl]-1-methylpyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 145041253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).