3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile

C23H32N6 — CID 9466950

IUPAC3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CN2CCN(CCN3CCCC3)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C23H32N6/c24-9-6-12-29-20-22(23(25-29)21-7-2-1-3-8-21)19-28-17-15-27(16-18-28)14-13-26-10-4-5-11-26/h1-3,7-8,20H,4-6,10-19H2
InChIKeyCXFNRBCLYSKQQS-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.68
Rot. Bonds8

About 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile

3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile (PubChem CID 9466950) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile
PubChem CID9466950
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CN2CCN(CCN3CCCC3)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C23H32N6/c24-9-6-12-29-20-22(23(25-29)21-7-2-1-3-8-21)19-28-17-15-27(16-18-28)14-13-26-10-4-5-11-26/h1-3,7-8,20H,4-6,10-19H2
InChIKeyCXFNRBCLYSKQQS-UHFFFAOYSA-N
XLogP2.68
TPSA51.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile (CID 9466950) is 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(CN2CCN(CCN3CCCC3)CC2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile?
The InChIKey is CXFNRBCLYSKQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c24-9-6-12-29-20-22(23(25-29)21-7-2-1-3-8-21)19-28-17-15-27(16-18-28)14-13-26-10-4-5-11-26/h1-3,7-8,20H,4-6,10-19H2.
What are the key properties of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile?
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 392.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 9466950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).