4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one

C33H44N2O2 — CID 70409795

IUPAC4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C33H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(36)31-32(28-23-18-16-19-24-28)34-35(33(31)37)29-25-20-17-21-26-29/h9-10,16-21,23-26,34H,2-8,11-15,22,27H2,1H3/b10-9-
InChIKeyKKCUFTLLEFUAGF-KTKRTIGZSA-N
MW500.73 g/mol
LogP9.05
Rot. Bonds18

About 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one

4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 70409795) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID70409795
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C33H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(36)31-32(28-23-18-16-19-24-28)34-35(33(31)37)29-25-20-17-21-26-29/h9-10,16-21,23-26,34H,2-8,11-15,22,27H2,1H3/b10-9-
InChIKeyKKCUFTLLEFUAGF-KTKRTIGZSA-N
XLogP9.05
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one
CID 18617913
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135728393
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
CID 2384840
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
dilithium;(Z)-octadec-9-enoate;benzoate
CID 69380584
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
(Z)-octadec-9-enoyl chloride;toluene
CID 175284175
4-octadec-9-enoylbenzaldehyde
CID 173082747

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 70409795) is 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is KKCUFTLLEFUAGF-KTKRTIGZSA-N. The full InChI is InChI=1S/C33H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(36)31-32(28-23-18-16-19-24-28)34-35(33(31)37)29-25-20-17-21-26-29/h9-10,16-21,23-26,34H,2-8,11-15,22,27H2,1H3/b10-9-.
What are the key properties of 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 500.73 g/mol, XLogP of 9.05, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 70409795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).