ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate

C25H24N2O3 — CID 23261584

IUPACethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H24N2O3/c1-3-30-25(28)22-23(18-10-6-4-7-11-18)26-27(20-12-8-5-9-13-20)24(22)19-14-16-21(29-2)17-15-19/h4-17,22,24H,3H2,1-2H3/t22-,24+/m1/s1
InChIKeyBKNJGFRMANRIGF-VWNXMTODSA-N
MW400.48 g/mol
LogP4.84
Rot. Bonds6

About ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate

ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 23261584) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID23261584
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H24N2O3/c1-3-30-25(28)22-23(18-10-6-4-7-11-18)26-27(20-12-8-5-9-13-20)24(22)19-14-16-21(29-2)17-15-19/h4-17,22,24H,3H2,1-2H3/t22-,24+/m1/s1
InChIKeyBKNJGFRMANRIGF-VWNXMTODSA-N
XLogP4.84
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 101030746
[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone
CID 11125352
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
CID 102040068
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate (CID 23261584) is ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate is CCOC(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is BKNJGFRMANRIGF-VWNXMTODSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-3-30-25(28)22-23(18-10-6-4-7-11-18)26-27(20-12-8-5-9-13-20)24(22)19-14-16-21(29-2)17-15-19/h4-17,22,24H,3H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate?
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 23261584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).