ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate

C16H18N2O3 — CID 28811405

IUPACethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1C=O
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)15-13(10-19)9-18(17-15)14-7-5-12(6-8-14)11(2)3/h5-11H,4H2,1-3H3
InChIKeyPDVFNHULESFOOP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate

ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 28811405) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
PubChem CID28811405
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1C=O
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)15-13(10-19)9-18(17-15)14-7-5-12(6-8-14)11(2)3/h5-11H,4H2,1-3H3
InChIKeyPDVFNHULESFOOP-UHFFFAOYSA-N
XLogP2.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.98
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-propan-2-ylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 28811405) is ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1C=O.
What is the InChIKey of ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate?
The InChIKey is PDVFNHULESFOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-21-16(20)15-13(10-19)9-18(17-15)14-7-5-12(6-8-14)11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate?
ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.98, 5 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-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 28811405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).