2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile

C19H19N5 — CID 10425969

IUPAC2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIInChI=1S/C19H19N5/c20-12-16(13-21)10-18-11-17(14-22-18)15-23-6-8-24(9-7-23)19-4-2-1-3-5-19/h1-5,10-11,14,22H,6-9,15H2
InChIKeyFASYQPOSAUOTDU-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.77
Rot. Bonds4

About 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile

2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 10425969) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile
PubChem CID10425969
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIInChI=1S/C19H19N5/c20-12-16(13-21)10-18-11-17(14-22-18)15-23-6-8-24(9-7-23)19-4-2-1-3-5-19/h1-5,10-11,14,22H,6-9,15H2
InChIKeyFASYQPOSAUOTDU-UHFFFAOYSA-N
XLogP2.77
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile (CID 10425969) is 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1.
What is the InChIKey of 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is FASYQPOSAUOTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c20-12-16(13-21)10-18-11-17(14-22-18)15-23-6-8-24(9-7-23)19-4-2-1-3-5-19/h1-5,10-11,14,22H,6-9,15H2.
What are the key properties of 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 317.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 10425969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).