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

C16H20N2O4 — CID 9430199

IUPAC5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
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/t11-,13+/m1/s1
InChIKeyWLDGRWOPCYIIHR-YPMHNXCESA-N
MW304.35 g/mol
LogP1.61
Rot. Bonds3

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

5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (PubChem CID 9430199) 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 (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
PubChem CID9430199
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
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/t11-,13+/m1/s1
InChIKeyWLDGRWOPCYIIHR-YPMHNXCESA-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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Related Compounds

5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
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CID 101261058
methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3312086
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079872
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
methyl (2R,3S)-2-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2,3-dihydropyrrole-4-carboxylate
CID 10948032
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378
methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (CID 9430199) is 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is COC(=O)C1=NN[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is WLDGRWOPCYIIHR-YPMHNXCESA-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/t11-,13+/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl (4S,5S)-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 (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 9430199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).