methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

C17H16N2O2 — CID 827537

IUPACmethyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11,14-15,18H,1H3/t14-,15-/m0/s1
InChIKeyNSZUGSLEMJUGAP-GJZGRUSLSA-N
MW280.33 g/mol
LogP2.64
Rot. Bonds3

About methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 827537) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID827537
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11,14-15,18H,1H3/t14-,15-/m0/s1
InChIKeyNSZUGSLEMJUGAP-GJZGRUSLSA-N
XLogP2.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543919
diethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 275635
dimethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543916
CID 272609
CID 272609
Ethyl 5-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 386876
5-tert-butyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 1278734
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 3517993
Ethyl 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 14932646
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
5-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid
CID 175311463

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 827537) is methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)C1=NN[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is NSZUGSLEMJUGAP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)16-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11,14-15,18H,1H3/t14-,15-/m0/s1.
What are the key properties of methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 827537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).