4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole

C35H32N2 — CID 86065978

IUPAC4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole
SMILESCCCCCc1ccc(C#Cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C35H32N2/c1-2-3-7-14-29-21-23-30(24-22-29)25-26-31-27-36-37(28-31)35(32-15-8-4-9-16-32,33-17-10-5-11-18-33)34-19-12-6-13-20-34/h4-6,8-13,15-24,27-28H,2-3,7,14H2,1H3
InChIKeyFETPQHSWBRVXQF-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.86
Rot. Bonds8

About 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole

4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole (PubChem CID 86065978) has the molecular formula C35H32N2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole.

Molecular Properties

Compound Name4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole
PubChem CID86065978
Molecular FormulaC35H32N2
Molecular Weight480.66 g/mol
Exact Mass480.26
IUPAC Name4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole
SMILESCCCCCc1ccc(C#Cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C35H32N2/c1-2-3-7-14-29-21-23-30(24-22-29)25-26-31-27-36-37(28-31)35(32-15-8-4-9-16-32,33-17-10-5-11-18-33)34-19-12-6-13-20-34/h4-6,8-13,15-24,27-28H,2-3,7,14H2,1H3
InChIKeyFETPQHSWBRVXQF-UHFFFAOYSA-N
XLogP7.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole?
The IUPAC name of 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole (CID 86065978) is 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole.
What is the SMILES notation for 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole?
The canonical SMILES for 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole is CCCCCc1ccc(C#Cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole?
The InChIKey is FETPQHSWBRVXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2/c1-2-3-7-14-29-21-23-30(24-22-29)25-26-31-27-36-37(28-31)35(32-15-8-4-9-16-32,33-17-10-5-11-18-33)34-19-12-6-13-20-34/h4-6,8-13,15-24,27-28H,2-3,7,14H2,1H3.
What are the key properties of 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole?
4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole has a molecular weight of 480.66 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole is sourced from PubChem (CID 86065978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).