4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile

C15H17N3O — CID 79108225

IUPAC4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile
SMILESCCCC(O)c1ccn(Cc2ccnc(C#N)c2)c1
InChIInChI=1S/C15H17N3O/c1-2-3-15(19)13-5-7-18(11-13)10-12-4-6-17-14(8-12)9-16/h4-8,11,15,19H,2-3,10H2,1H3
InChIKeyTXFMQGIQIIRSNX-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.64
Rot. Bonds5

About 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile

4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 79108225) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID79108225
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile
SMILESCCCC(O)c1ccn(Cc2ccnc(C#N)c2)c1
InChIInChI=1S/C15H17N3O/c1-2-3-15(19)13-5-7-18(11-13)10-12-4-6-17-14(8-12)9-16/h4-8,11,15,19H,2-3,10H2,1H3
InChIKeyTXFMQGIQIIRSNX-UHFFFAOYSA-N
XLogP2.64
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile
CID 66403989
1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol
CID 79108886
3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79104855
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108378
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109233
1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109998
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109391
2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
CID 114266638
4-(1-hydroxypropyl)pyridine-2-carbonitrile
CID 170592928
4-[(2-ethylimidazol-1-yl)methyl]pyridine-2-carbonitrile
CID 63881824
1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105638
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile (CID 79108225) is 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile is CCCC(O)c1ccn(Cc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is TXFMQGIQIIRSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-3-15(19)13-5-7-18(11-13)10-12-4-6-17-14(8-12)9-16/h4-8,11,15,19H,2-3,10H2,1H3.
What are the key properties of 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79108225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).