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

C22H25N3O3 — CID 59664781

IUPACethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](N2CCOCC2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-2-28-22(26)20-19(17-9-5-3-6-10-17)21(24-13-15-27-16-14-24)25(23-20)18-11-7-4-8-12-18/h3-12,19,21H,2,13-16H2,1H3/t19-,21-/m0/s1
InChIKeyWOCXOOPGPDNOSM-FPOVZHCZSA-N
MW379.46 g/mol
LogP2.87
Rot. Bonds5

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

ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 59664781) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID59664781
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](N2CCOCC2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-2-28-22(26)20-19(17-9-5-3-6-10-17)21(24-13-15-27-16-14-24)25(23-20)18-11-7-4-8-12-18/h3-12,19,21H,2,13-16H2,1H3/t19-,21-/m0/s1
InChIKeyWOCXOOPGPDNOSM-FPOVZHCZSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate (CID 59664781) is ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@H](N2CCOCC2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is WOCXOOPGPDNOSM-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-22(26)20-19(17-9-5-3-6-10-17)21(24-13-15-27-16-14-24)25(23-20)18-11-7-4-8-12-18/h3-12,19,21H,2,13-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 59664781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).