4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile

C21H18N4O — CID 57401373

IUPAC4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIInChI=1S/C21H18N4O/c1-14-20(9-23)21(19-5-3-16(8-22)4-6-19)15(2)25(14)12-17-7-18(13-26)11-24-10-17/h3-7,10-11,26H,12-13H2,1-2H3
InChIKeyRIFOOQKXMRKWKZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.45
Rot. Bonds4

About 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile

4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 57401373) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID57401373
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIInChI=1S/C21H18N4O/c1-14-20(9-23)21(19-5-3-16(8-22)4-6-19)15(2)25(14)12-17-7-18(13-26)11-24-10-17/h3-7,10-11,26H,12-13H2,1-2H3
InChIKeyRIFOOQKXMRKWKZ-UHFFFAOYSA-N
XLogP3.45
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+)--5-Hydroxy-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-9-carbonitrile
CID 10018269
4-(4-Cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile
CID 10308517
2-Hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-12-carbonitrile
CID 10448221
1-{[6-Chloro-5-(hydroxymethyl)pyridin-3-yl]methyl}-4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 11667973
1-[[6-Chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methylpyrrole-3-carbonitrile
CID 24784464
5-(4-(hydroxy(phenyl)methyl)phenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862416
2-Hydroxy-5-(3-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10041930
2-Hydroxy-5-(2-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10064842
2-Hydroxy-5-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10266971
1-(1-Methyl-1H-pyrrol-2-yl)-2-phenyl-2-piperidin-1-yl-ethanol
CID 11231451
2-[5-(1-Methylpyrrolidin-2-yl)-2-pyridinyl]-1-phenylethanol
CID 44399089
2-Hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 45485419

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile (CID 57401373) is 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1.
What is the InChIKey of 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is RIFOOQKXMRKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-14-20(9-23)21(19-5-3-16(8-22)4-6-19)15(2)25(14)12-17-7-18(13-26)11-24-10-17/h3-7,10-11,26H,12-13H2,1-2H3.
What are the key properties of 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile?
4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 57401373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).