ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate

C15H16N2O3 — CID 84760452

IUPACethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C=O)c2C)cc1
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)12-5-7-13(8-6-12)17-11(3)14(9-18)10(2)16-17/h5-9H,4H2,1-3H3
InChIKeyLTDMMRLAQSMODL-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.48
Rot. Bonds4

About ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate

ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 84760452) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID84760452
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C=O)c2C)cc1
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)12-5-7-13(8-6-12)17-11(3)14(9-18)10(2)16-17/h5-9H,4H2,1-3H3
InChIKeyLTDMMRLAQSMODL-UHFFFAOYSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.48
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 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
CID 84760313
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate
CID 3117409
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
CID 50889004
5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82303923
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82227969

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate (CID 84760452) is ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2nc(C)c(C=O)c2C)cc1.
What is the InChIKey of ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is LTDMMRLAQSMODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-20-15(19)12-5-7-13(8-6-12)17-11(3)14(9-18)10(2)16-17/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate?
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 84760452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).