5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one

C40H42N4O4 — CID 139627827

IUPAC5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one
SMILESO=c1cc(OCCCCCCCCCCOc2cc(=O)n(-c3ccccc3)n2-c2ccccc2)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C40H42N4O4/c45-37-31-39(43(35-25-15-9-16-26-35)41(37)33-21-11-7-12-22-33)47-29-19-5-3-1-2-4-6-20-30-48-40-32-38(46)42(34-23-13-8-14-24-34)44(40)36-27-17-10-18-28-36/h7-18,21-28,31-32H,1-6,19-20,29-30H2
InChIKeyJMFPLDVMOUAFTI-UHFFFAOYSA-N
MW642.80 g/mol
LogP8.15
Rot. Bonds17

About 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one

5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one (PubChem CID 139627827) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one.

Molecular Properties

Compound Name5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one
PubChem CID139627827
Molecular FormulaC40H42N4O4
Molecular Weight642.80 g/mol
Exact Mass642.32
IUPAC Name5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one
SMILESO=c1cc(OCCCCCCCCCCOc2cc(=O)n(-c3ccccc3)n2-c2ccccc2)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C40H42N4O4/c45-37-31-39(43(35-25-15-9-16-26-35)41(37)33-21-11-7-12-22-33)47-29-19-5-3-1-2-4-6-20-30-48-40-32-38(46)42(34-23-13-8-14-24-34)44(40)36-27-17-10-18-28-36/h7-18,21-28,31-32H,1-6,19-20,29-30H2
InChIKeyJMFPLDVMOUAFTI-UHFFFAOYSA-N
XLogP8.15
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-hydroxyphenoxy)ethoxy]-1,2-diphenylpyrazol-3-one
CID 139627834
5-methyl-1,2-diphenylpyrazol-3-one
CID 802103
5-(fluoromethyl)-1,2-diphenylpyrazol-3-one
CID 86211986
4-[4-(2-oxo-1-phenylquinolin-4-yl)oxybutoxy]-1-phenylquinolin-2-one
CID 110273820
1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one
CID 121006163
4-(1-benzyl-2-oxoquinolin-4-yl)oxybutanoic acid
CID 53212411
1-methoxy-5-oxo-2-phenylpyrazole-3-carboxylic acid
CID 70625233
N-(6-octoxy-1-phenylpyridazin-4-ylidene)acetamide
CID 21246432
5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 141027256
2,5-dimethyl-1-phenylpyrazol-3-one
CID 555724
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 22731262

Frequently Asked Questions

What is the IUPAC name of 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one?
The IUPAC name of 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one (CID 139627827) is 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one.
What is the SMILES notation for 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one?
The canonical SMILES for 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one is O=c1cc(OCCCCCCCCCCOc2cc(=O)n(-c3ccccc3)n2-c2ccccc2)n(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one?
The InChIKey is JMFPLDVMOUAFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O4/c45-37-31-39(43(35-25-15-9-16-26-35)41(37)33-21-11-7-12-22-33)47-29-19-5-3-1-2-4-6-20-30-48-40-32-38(46)42(34-23-13-8-14-24-34)44(40)36-27-17-10-18-28-36/h7-18,21-28,31-32H,1-6,19-20,29-30H2.
What are the key properties of 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one?
5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one has a molecular weight of 642.80 g/mol, XLogP of 8.15, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(5-oxo-1,2-diphenylpyrazol-3-yl)oxydecoxy]-1,2-diphenylpyrazol-3-one is sourced from PubChem (CID 139627827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).