ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate

C15H16N2O3 — CID 135308878

IUPACethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1CC=O
InChIInChI=1S/C15H16N2O3/c1-2-20-15(19)13-11-17(16-14(13)8-9-18)10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3
InChIKeyOJBCPDXKIUWDTI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.85
Rot. Bonds6

About ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate

ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate (PubChem CID 135308878) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
PubChem CID135308878
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1CC=O
InChIInChI=1S/C15H16N2O3/c1-2-20-15(19)13-11-17(16-14(13)8-9-18)10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3
InChIKeyOJBCPDXKIUWDTI-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
CID 22101111
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane
CID 157109060
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
1-benzyl-3-[2-(dimethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 175986082
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate (CID 135308878) is ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1CC=O.
What is the InChIKey of ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate?
The InChIKey is OJBCPDXKIUWDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-20-15(19)13-11-17(16-14(13)8-9-18)10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate?
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135308878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).