methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate

C17H16N2O2 — CID 124530326

IUPACmethyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)15-12-19(14-10-6-3-7-11-14)18-16(15)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15-/m0/s1
InChIKeyLYINVBVYOBVQAD-HNNXBMFYSA-N
MW280.33 g/mol
LogP2.70
Rot. Bonds3

About methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate

methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 124530326) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID124530326
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)15-12-19(14-10-6-3-7-11-14)18-16(15)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15-/m0/s1
InChIKeyLYINVBVYOBVQAD-HNNXBMFYSA-N
XLogP2.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-ethyl 4-O-methyl (4R)-2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
CID 683346
2-(2,5-diphenyl-3,4-dihydropyrazol-4-yl)acetic acid
CID 70526309
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate
CID 683418
methyl (3R)-2,5-diphenyl-3,4-dihydropyrazole-3-carboxylate
CID 40525014
dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 102308433
methyl 2,6-diphenyl-4,5-dihydro-3H-pyridazine-3-carboxylate
CID 132918901
methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate
CID 91287209
dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate
CID 9430155
dimethyl (1R,5S,6R,7R)-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene-6,7-dicarboxylate
CID 23270353
methyl 2-phenyloxaziridine-3-carboxylate
CID 87926352
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate (CID 124530326) is methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate is COC(=O)[C@H]1CN(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is LYINVBVYOBVQAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)15-12-19(14-10-6-3-7-11-14)18-16(15)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 124530326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).