5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate

C17H22N2O4 — CID 23932161

IUPAC5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)CC1C(=O)OCC(C)C
InChIInChI=1S/C17H22N2O4/c1-4-22-17(21)15-14(16(20)23-11-12(2)3)10-19(18-15)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyOWARYCBVYLKSRY-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.24
Rot. Bonds6

About 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate

5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate (PubChem CID 23932161) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
PubChem CID23932161
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)CC1C(=O)OCC(C)C
InChIInChI=1S/C17H22N2O4/c1-4-22-17(21)15-14(16(20)23-11-12(2)3)10-19(18-15)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyOWARYCBVYLKSRY-UHFFFAOYSA-N
XLogP2.24
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate (CID 23932161) is 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate is CCOC(=O)C1=NN(c2ccccc2)CC1C(=O)OCC(C)C.
What is the InChIKey of 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
The InChIKey is OWARYCBVYLKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-22-17(21)15-14(16(20)23-11-12(2)3)10-19(18-15)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate?
5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate is sourced from PubChem (CID 23932161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).