ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate

C24H22N2O2 — CID 139229195

IUPACethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H22N2O2/c1-2-28-24(27)22-21(18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)26(25-22)20-16-10-5-11-17-20/h3-17,21,23H,2H2,1H3/t21-,23-/m1/s1
InChIKeyHKENKWGZEQLAGI-FYYLOGMGSA-N
MW370.45 g/mol
LogP4.95
Rot. Bonds5

About ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate

ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 139229195) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID139229195
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Nameethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H22N2O2/c1-2-28-24(27)22-21(18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)26(25-22)20-16-10-5-11-17-20/h3-17,21,23H,2H2,1H3/t21-,23-/m1/s1
InChIKeyHKENKWGZEQLAGI-FYYLOGMGSA-N
XLogP4.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate (CID 139229195) is ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is HKENKWGZEQLAGI-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-2-28-24(27)22-21(18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)26(25-22)20-16-10-5-11-17-20/h3-17,21,23H,2H2,1H3/t21-,23-/m1/s1.
What are the key properties of ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-2,3,4-triphenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 139229195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).