bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone

C47H54N4O — CID 71813803

IUPACbis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone
SMILESCCCCCCc1c(C(=O)c2c(CCc3ccccc3)nn(-c3ccccc3)c2CCCCCC)c(CCc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C47H54N4O/c1-3-5-7-21-31-43-45(41(35-33-37-23-13-9-14-24-37)48-50(43)39-27-17-11-18-28-39)47(52)46-42(36-34-38-25-15-10-16-26-38)49-51(40-29-19-12-20-30-40)44(46)32-22-8-6-4-2/h9-20,23-30H,3-8,21-22,31-36H2,1-2H3
InChIKeyAOZQPCMLBZAUKC-UHFFFAOYSA-N
MW690.98 g/mol
LogP11.10
Rot. Bonds20

About bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone

bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone (PubChem CID 71813803) has the molecular formula C47H54N4O and a molecular weight of 690.98 g/mol. Its IUPAC name is bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Namebis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone
PubChem CID71813803
Molecular FormulaC47H54N4O
Molecular Weight690.98 g/mol
Exact Mass690.43
IUPAC Namebis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone
SMILESCCCCCCc1c(C(=O)c2c(CCc3ccccc3)nn(-c3ccccc3)c2CCCCCC)c(CCc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C47H54N4O/c1-3-5-7-21-31-43-45(41(35-33-37-23-13-9-14-24-37)48-50(43)39-27-17-11-18-28-39)47(52)46-42(36-34-38-25-15-10-16-26-38)49-51(40-29-19-12-20-30-40)44(46)32-22-8-6-4-2/h9-20,23-30H,3-8,21-22,31-36H2,1-2H3
InChIKeyAOZQPCMLBZAUKC-UHFFFAOYSA-N
XLogP11.10
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.98
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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octaoctacontylbenzene
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CID 67791041
CID 67791041
dodecylbenzene;sulfane
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azane;tetradecylbenzene
CID 70503489
5-(2-hydroxyethyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 12826132

Frequently Asked Questions

What is the IUPAC name of bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone?
The IUPAC name of bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone (CID 71813803) is bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone?
The canonical SMILES for bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone is CCCCCCc1c(C(=O)c2c(CCc3ccccc3)nn(-c3ccccc3)c2CCCCCC)c(CCc2ccccc2)nn1-c1ccccc1.
What is the InChIKey of bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone?
The InChIKey is AOZQPCMLBZAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N4O/c1-3-5-7-21-31-43-45(41(35-33-37-23-13-9-14-24-37)48-50(43)39-27-17-11-18-28-39)47(52)46-42(36-34-38-25-15-10-16-26-38)49-51(40-29-19-12-20-30-40)44(46)32-22-8-6-4-2/h9-20,23-30H,3-8,21-22,31-36H2,1-2H3.
What are the key properties of bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone?
bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone has a molecular weight of 690.98 g/mol, XLogP of 11.10, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 71813803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).