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

C14H16N2O4 — CID 827561

IUPAC5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1NN=C(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10,12,16H,3H2,1-2H3/t10-,12-/m1/s1
InChIKeyGHHKWUQQBBBNQI-ZYHUDNBSSA-N
MW276.29 g/mol
LogP0.83
Rot. Bonds4

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

5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (PubChem CID 827561) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
PubChem CID827561
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1NN=C(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10,12,16H,3H2,1-2H3/t10-,12-/m1/s1
InChIKeyGHHKWUQQBBBNQI-ZYHUDNBSSA-N
XLogP0.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 9430199
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 177489369
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (CID 827561) is 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is CCOC(=O)[C@@H]1NN=C(C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is GHHKWUQQBBBNQI-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10,12,16H,3H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 827561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).