ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate

C15H16N2O3 — CID 71567359

IUPACethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1CCC=O
InChIInChI=1S/C15H16N2O3/c1-2-20-15(19)13-11-16-17(14(13)9-6-10-18)12-7-4-3-5-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3
InChIKeyUYFWOXWCXYJOCM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.18
Rot. Bonds6

About ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate

ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 71567359) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
PubChem CID71567359
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1CCC=O
InChIInChI=1S/C15H16N2O3/c1-2-20-15(19)13-11-16-17(14(13)9-6-10-18)12-7-4-3-5-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3
InChIKeyUYFWOXWCXYJOCM-UHFFFAOYSA-N
XLogP2.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413
prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
CID 10860542
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-phenylpyrazole-4-carboxylate
CID 108775869
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate (CID 71567359) is ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1CCC=O.
What is the InChIKey of ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is UYFWOXWCXYJOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-20-15(19)13-11-16-17(14(13)9-6-10-18)12-7-4-3-5-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3.
What are the key properties of ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate?
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 71567359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).