2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

C24H23N5O5 — CID 122198657

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N5O5/c1-16-4-8-19(9-5-16)28-22(18-6-10-20(33-3)11-7-18)14-21(26-28)24(30)34-13-12-27-17(2)25-15-23(27)29(31)32/h4-11,14-15H,12-13H2,1-3H3
InChIKeyCAYVYNQKODIEBN-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.13
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 122198657) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID122198657
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N5O5/c1-16-4-8-19(9-5-16)28-22(18-6-10-20(33-3)11-7-18)14-21(26-28)24(30)34-13-12-27-17(2)25-15-23(27)29(31)32/h4-11,14-15H,12-13H2,1-3H3
InChIKeyCAYVYNQKODIEBN-UHFFFAOYSA-N
XLogP4.13
TPSA114.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-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-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 122198657) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is COc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is CAYVYNQKODIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-16-4-8-19(9-5-16)28-22(18-6-10-20(33-3)11-7-18)14-21(26-28)24(30)34-13-12-27-17(2)25-15-23(27)29(31)32/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 122198657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).