2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile

C18H20N4O — CID 42749062

IUPAC2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
SMILESCCN1CCN(C(=O)c2c(C#N)ccn2-c2ccccc2)CC1
InChIInChI=1S/C18H20N4O/c1-2-20-10-12-21(13-11-20)18(23)17-15(14-19)8-9-22(17)16-6-4-3-5-7-16/h3-9H,2,10-13H2,1H3
InChIKeyQSBVGMVYMUVOBD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.13
Rot. Bonds3

About 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile

2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile (PubChem CID 42749062) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
PubChem CID42749062
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
SMILESCCN1CCN(C(=O)c2c(C#N)ccn2-c2ccccc2)CC1
InChIInChI=1S/C18H20N4O/c1-2-20-10-12-21(13-11-20)18(23)17-15(14-19)8-9-22(17)16-6-4-3-5-7-16/h3-9H,2,10-13H2,1H3
InChIKeyQSBVGMVYMUVOBD-UHFFFAOYSA-N
XLogP2.13
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
CID 42749026
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42750681
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
5-(4-ethylpiperazine-1-carbonyl)-1-phenylpyridin-2-one
CID 91945531
2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
CID 42749040
(4-ethylpiperazin-1-yl)-(3-phenylimidazol-4-yl)methanone
CID 78797284
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
CID 42748975
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843
ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
CID 3915396
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile (CID 42749062) is 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile is CCN1CCN(C(=O)c2c(C#N)ccn2-c2ccccc2)CC1.
What is the InChIKey of 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile?
The InChIKey is QSBVGMVYMUVOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-2-20-10-12-21(13-11-20)18(23)17-15(14-19)8-9-22(17)16-6-4-3-5-7-16/h3-9H,2,10-13H2,1H3.
What are the key properties of 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile?
2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 42749062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).