4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate

C17H22N2O4 — CID 3897575

IUPAC4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
SMILESCCCCOC(=O)C1CN(c2ccccc2)N=C1C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-3-5-11-23-16(20)14-12-19(13-9-7-6-8-10-13)18-15(14)17(21)22-4-2/h6-10,14H,3-5,11-12H2,1-2H3
InChIKeyFELSOHPIGBXLIA-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.39
Rot. Bonds7

About 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate

4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate (PubChem CID 3897575) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
PubChem CID3897575
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
SMILESCCCCOC(=O)C1CN(c2ccccc2)N=C1C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-3-5-11-23-16(20)14-12-19(13-9-7-6-8-10-13)18-15(14)17(21)22-4-2/h6-10,14H,3-5,11-12H2,1-2H3
InChIKeyFELSOHPIGBXLIA-UHFFFAOYSA-N
XLogP2.39
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
The IUPAC name of 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate (CID 3897575) is 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate.
What is the SMILES notation for 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
The canonical SMILES for 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate is CCCCOC(=O)C1CN(c2ccccc2)N=C1C(=O)OCC.
What is the InChIKey of 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
The InChIKey is FELSOHPIGBXLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-5-11-23-16(20)14-12-19(13-9-7-6-8-10-13)18-15(14)17(21)22-4-2/h6-10,14H,3-5,11-12H2,1-2H3.
What are the key properties of 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate is sourced from PubChem (CID 3897575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).