1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile

C17H18N4O — CID 74246738

IUPAC1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C17H18N4O/c1-20-11-13(10-18)9-16(20)17(22)21-8-7-19-15(12-21)14-5-3-2-4-6-14/h2-6,9,11,15,19H,7-8,12H2,1H3
InChIKeyFJOCEDBAYUGYLV-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.68
Rot. Bonds2

About 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile

1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile (PubChem CID 74246738) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
PubChem CID74246738
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C17H18N4O/c1-20-11-13(10-18)9-16(20)17(22)21-8-7-19-15(12-21)14-5-3-2-4-6-14/h2-6,9,11,15,19H,7-8,12H2,1H3
InChIKeyFJOCEDBAYUGYLV-UHFFFAOYSA-N
XLogP1.68
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile
CID 110477949
(2-methylpyrimidin-5-yl)-(3-phenylpiperazin-1-yl)methanone
CID 72886763
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 77078612
(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
CID 110478117
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740
(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone
CID 82251319
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
2-(methylamino)-1-(3-phenylpiperazin-1-yl)ethanone
CID 110479152
(2,5-dimethyl-1,3-thiazol-4-yl)-(3-phenylpiperazin-1-yl)methanone
CID 74232531
6-cyclobutyl-4-methyl-3-(3-phenylpiperazine-1-carbonyl)pyran-2-one
CID 170511586
[(3R)-3-phenylpiperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97140510

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile (CID 74246738) is 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCNC(c2ccccc2)C1.
What is the InChIKey of 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile?
The InChIKey is FJOCEDBAYUGYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-20-11-13(10-18)9-16(20)17(22)21-8-7-19-15(12-21)14-5-3-2-4-6-14/h2-6,9,11,15,19H,7-8,12H2,1H3.
What are the key properties of 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile?
1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 74246738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).