3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile

C23H35N6+3 — CID 9466949

IUPAC3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C[NH+]2CC[NH+](CC[NH+]3CCCC3)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/p+3
InChIKeyCXFNRBCLYSKQQS-UHFFFAOYSA-Q
MW395.58 g/mol
LogP-1.57
Rot. Bonds8

About 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile

3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile (PubChem CID 9466949) has the molecular formula C23H35N6+3 and a molecular weight of 395.58 g/mol. Its IUPAC name is 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile
PubChem CID9466949
Molecular FormulaC23H35N6+3
Molecular Weight395.58 g/mol
Exact Mass395.29
IUPAC Name3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C[NH+]2CC[NH+](CC[NH+]3CCCC3)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/p+3
InChIKeyCXFNRBCLYSKQQS-UHFFFAOYSA-Q
XLogP-1.57
TPSA54.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile (CID 9466949) is 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(C[NH+]2CC[NH+](CC[NH+]3CCCC3)CC2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile?
The InChIKey is CXFNRBCLYSKQQS-UHFFFAOYSA-Q. 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/p+3.
What are the key properties of 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile?
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 395.58 g/mol, XLogP of -1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 9466949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).