4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile

C16H18N4 — CID 71458071

IUPAC4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIInChI=1S/C16H18N4/c17-11-15-10-14(12-18-15)13-19-6-8-20(9-7-19)16-4-2-1-3-5-16/h1-5,10,12,18H,6-9,13H2
InChIKeyAPOXKSCRLNZDPC-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.21
Rot. Bonds3

About 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile

4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile (PubChem CID 71458071) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile
PubChem CID71458071
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIInChI=1S/C16H18N4/c17-11-15-10-14(12-18-15)13-19-6-8-20(9-7-19)16-4-2-1-3-5-16/h1-5,10,12,18H,6-9,13H2
InChIKeyAPOXKSCRLNZDPC-UHFFFAOYSA-N
XLogP2.21
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile (CID 71458071) is 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1.
What is the InChIKey of 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is APOXKSCRLNZDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-11-15-10-14(12-18-15)13-19-6-8-20(9-7-19)16-4-2-1-3-5-16/h1-5,10,12,18H,6-9,13H2.
What are the key properties of 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile?
4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 71458071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).