[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C26H23N3O7 — CID 42963097

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O7/c1-34-20-13-11-19(12-14-20)23-15-21(18-7-3-2-4-8-18)27-28(23)25(30)16-36-26(31)17-35-24-10-6-5-9-22(24)29(32)33/h2-14,23H,15-17H2,1H3
InChIKeyDATSFCGUOLTYQD-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.90
Rot. Bonds9

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

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 42963097) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID42963097
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O7/c1-34-20-13-11-19(12-14-20)23-15-21(18-7-3-2-4-8-18)27-28(23)25(30)16-36-26(31)17-35-24-10-6-5-9-22(24)29(32)33/h2-14,23H,15-17H2,1H3
InChIKeyDATSFCGUOLTYQD-UHFFFAOYSA-N
XLogP3.90
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 40940440
[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-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate
CID 23762803
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112774669
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405593

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 42963097) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is DATSFCGUOLTYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-34-20-13-11-19(12-14-20)23-15-21(18-7-3-2-4-8-18)27-28(23)25(30)16-36-26(31)17-35-24-10-6-5-9-22(24)29(32)33/h2-14,23H,15-17H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 489.48 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 42963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).