5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

C16H20N2O4 — CID 3517993

IUPAC5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)13-11(10-8-6-5-7-9-10)12(17-18-13)14(19)21-4/h5-9,11,13,18H,1-4H3
InChIKeyWLDGRWOPCYIIHR-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.61
Rot. Bonds3

About 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (PubChem CID 3517993) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
PubChem CID3517993
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)13-11(10-8-6-5-7-9-10)12(17-18-13)14(19)21-4/h5-9,11,13,18H,1-4H3
InChIKeyWLDGRWOPCYIIHR-UHFFFAOYSA-N
XLogP1.61
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (CID 3517993) is 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is COC(=O)C1=NNC(C(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is WLDGRWOPCYIIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)13-11(10-8-6-5-7-9-10)12(17-18-13)14(19)21-4/h5-9,11,13,18H,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 3517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).