[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C23H22N2O6 — CID 40833895

IUPAC[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C23H22N2O6/c1-28-18-9-7-17(8-10-18)20-13-19(16-5-3-2-4-6-16)24-25(20)22(26)15-31-23(27)21-14-29-11-12-30-21/h2-10,14,20H,11-13,15H2,1H3/t20-/m1/s1
InChIKeyGDFIFGCRXCYUMU-HXUWFJFHSA-N
MW422.44 g/mol
LogP2.80
Rot. Bonds6

About [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 40833895) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID40833895
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C23H22N2O6/c1-28-18-9-7-17(8-10-18)20-13-19(16-5-3-2-4-6-16)24-25(20)22(26)15-31-23(27)21-14-29-11-12-30-21/h2-10,14,20H,11-13,15H2,1H3/t20-/m1/s1
InChIKeyGDFIFGCRXCYUMU-HXUWFJFHSA-N
XLogP2.80
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 24534240
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-cyanobenzoate
CID 4878960
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 98215308
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 46822128
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41131402

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 40833895) is [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is GDFIFGCRXCYUMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-28-18-9-7-17(8-10-18)20-13-19(16-5-3-2-4-6-16)24-25(20)22(26)15-31-23(27)21-14-29-11-12-30-21/h2-10,14,20H,11-13,15H2,1H3/t20-/m1/s1.
What are the key properties of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 40833895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).