ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate

C14H14N2O3 — CID 28811134

IUPACethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1C=O
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)13-11(9-17)8-16(15-13)12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3
InChIKeyGSXXFHWFEXJXIP-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.17
Rot. Bonds4

About ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 28811134) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID28811134
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1C=O
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)13-11(9-17)8-16(15-13)12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3
InChIKeyGSXXFHWFEXJXIP-UHFFFAOYSA-N
XLogP2.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 28811134) is ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C=O.
What is the InChIKey of ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is GSXXFHWFEXJXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-19-14(18)13-11(9-17)8-16(15-13)12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 28811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).