octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C18H24N2O3 — CID 22731262

IUPACoctyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C18H24N2O3/c1-2-3-4-5-6-10-13-23-18(22)16-14-17(21)20(19-16)15-11-8-7-9-12-15/h7-9,11-12,14,19H,2-6,10,13H2,1H3
InChIKeyRZLHLZHITTYTTJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.68
Rot. Bonds9

About octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 22731262) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID22731262
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameoctyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C18H24N2O3/c1-2-3-4-5-6-10-13-23-18(22)16-14-17(21)20(19-16)15-11-8-7-9-12-15/h7-9,11-12,14,19H,2-6,10,13H2,1H3
InChIKeyRZLHLZHITTYTTJ-UHFFFAOYSA-N
XLogP3.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 54252922
butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 66855397
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
hexyl benzoate
CID 23235
octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 22731262) is octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CCCCCCCCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is RZLHLZHITTYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-3-4-5-6-10-13-23-18(22)16-14-17(21)20(19-16)15-11-8-7-9-12-15/h7-9,11-12,14,19H,2-6,10,13H2,1H3.
What are the key properties of octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 22731262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).