5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C17H17ClN4O — CID 77078612

IUPAC5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H17ClN4O/c1-20-12-13(11-19)10-16(20)17(23)22-8-6-21(7-9-22)15-5-3-2-4-14(15)18/h2-5,10,12H,6-9H2,1H3
InChIKeyQLMLLUJBROZJMF-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.51
Rot. Bonds2

About 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 77078612) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID77078612
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H17ClN4O/c1-20-12-13(11-19)10-16(20)17(23)22-8-6-21(7-9-22)15-5-3-2-4-14(15)18/h2-5,10,12H,6-9H2,1H3
InChIKeyQLMLLUJBROZJMF-UHFFFAOYSA-N
XLogP2.51
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388
3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515424
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 135092194
1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
CID 74246738
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
CID 134515496
[4-(2-chlorophenyl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 131929401
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[4-(2-chlorophenyl)piperazin-1-yl]-[1-[2-(dimethylamino)ethyl]indol-2-yl]methanone
CID 10982482
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
CID 153300010
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 77078612) is 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is QLMLLUJBROZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-20-12-13(11-19)10-16(20)17(23)22-8-6-21(7-9-22)15-5-3-2-4-14(15)18/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 77078612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).