[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate

C27H26N2O5 — CID 46822128

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)c1
InChIInChI=1S/C27H26N2O5/c1-32-17-19-7-6-10-22(15-19)27(31)34-18-26(30)29-25(21-11-13-23(33-2)14-12-21)16-24(28-29)20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3
InChIKeyGNBIOEVOGKBKNE-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.38
Rot. Bonds8

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 46822128) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID46822128
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)c1
InChIInChI=1S/C27H26N2O5/c1-32-17-19-7-6-10-22(15-19)27(31)34-18-26(30)29-25(21-11-13-23(33-2)14-12-21)16-24(28-29)20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3
InChIKeyGNBIOEVOGKBKNE-UHFFFAOYSA-N
XLogP4.38
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-cyanobenzoate
CID 4878960
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 98215308
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 25408816
[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 23769225
[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-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 16539951
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 40833895

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 46822128) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)c1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is GNBIOEVOGKBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-17-19-7-6-10-22(15-19)27(31)34-18-26(30)29-25(21-11-13-23(33-2)14-12-21)16-24(28-29)20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 458.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 46822128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).