[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C26H21N3O6 — CID 1316388

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H21N3O6/c1-17-8-9-19(14-23(17)29(32)33)24(30)16-35-26(31)22-15-28(20-6-4-3-5-7-20)27-25(22)18-10-12-21(34-2)13-11-18/h3-15H,16H2,1-2H3
InChIKeyOELQAWFMKSFBJD-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.80
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 1316388) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID1316388
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H21N3O6/c1-17-8-9-19(14-23(17)29(32)33)24(30)16-35-26(31)22-15-28(20-6-4-3-5-7-20)27-25(22)18-10-12-21(34-2)13-11-18/h3-15H,16H2,1-2H3
InChIKeyOELQAWFMKSFBJD-UHFFFAOYSA-N
XLogP4.80
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.80
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'}

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 1316388) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is OELQAWFMKSFBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-17-8-9-19(14-23(17)29(32)33)24(30)16-35-26(31)22-15-28(20-6-4-3-5-7-20)27-25(22)18-10-12-21(34-2)13-11-18/h3-15H,16H2,1-2H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 1316388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).