9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile

C30H31N3 — CID 15725752

IUPAC9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile
SMILESN#CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H31N3/c31-23-15-4-2-1-3-5-16-24-33-30(27-21-13-8-14-22-27)28(25-17-9-6-10-18-25)29(32-33)26-19-11-7-12-20-26/h6-14,17-22H,1-5,15-16,24H2
InChIKeyIHXSZMNDPPUPIX-UHFFFAOYSA-N
MW433.60 g/mol
LogP8.14
Rot. Bonds11

About 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile

9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile (PubChem CID 15725752) has the molecular formula C30H31N3 and a molecular weight of 433.60 g/mol. Its IUPAC name is 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile.

Molecular Properties

Compound Name9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile
PubChem CID15725752
Molecular FormulaC30H31N3
Molecular Weight433.60 g/mol
Exact Mass433.25
IUPAC Name9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile
SMILESN#CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H31N3/c31-23-15-4-2-1-3-5-16-24-33-30(27-21-13-8-14-22-27)28(25-17-9-6-10-18-25)29(32-33)26-19-11-7-12-20-26/h6-14,17-22H,1-5,15-16,24H2
InChIKeyIHXSZMNDPPUPIX-UHFFFAOYSA-N
XLogP8.14
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Fezolamine
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1,3,5-Triphenylpyrazole
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2-(3-methyl-1,5-diphenyl-1H-pyrazol-4-yl)acetonitrile
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1-benzyl-3,5-dimethyl-4-[(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 5303281
1,3-Diphenyl-1H-pyrazole-5-carbonitrile
CID 542822
1H-Pyrazole-4-carbonitrile, 1,3-diphenyl-
CID 700979
1-Benzyl-4-(5-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 9949442
3-[4-(5-Methyl-4-phenyl-pyrazol-1-yl)-piperidin-1-ylmethyl]-benzonitrile
CID 10360923
1-Benzyl-4-(5-phenyl-pyrazol-1-yl)-piperidine
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Frequently Asked Questions

What is the IUPAC name of 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile?
The IUPAC name of 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile (CID 15725752) is 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile.
What is the SMILES notation for 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile?
The canonical SMILES for 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile is N#CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile?
The InChIKey is IHXSZMNDPPUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3/c31-23-15-4-2-1-3-5-16-24-33-30(27-21-13-8-14-22-27)28(25-17-9-6-10-18-25)29(32-33)26-19-11-7-12-20-26/h6-14,17-22H,1-5,15-16,24H2.
What are the key properties of 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile?
9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile has a molecular weight of 433.60 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4,5-triphenylpyrazol-1-yl)nonanenitrile is sourced from PubChem (CID 15725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).