2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate

C24H22N6O7 — CID 127039935

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C24H22N6O7/c1-15-25-14-23(30(35)36)27(15)11-12-37-24(32)19-5-3-18(4-6-19)22-13-21(26-28(22)16(2)31)17-7-9-20(10-8-17)29(33)34/h3-10,14,22H,11-13H2,1-2H3
InChIKeyKTIOIWKPYJUSTA-UHFFFAOYSA-N
MW506.48 g/mol
LogP3.56
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate (PubChem CID 127039935) has the molecular formula C24H22N6O7 and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate
PubChem CID127039935
Molecular FormulaC24H22N6O7
Molecular Weight506.48 g/mol
Exact Mass506.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C24H22N6O7/c1-15-25-14-23(30(35)36)27(15)11-12-37-24(32)19-5-3-18(4-6-19)22-13-21(26-28(22)16(2)31)17-7-9-20(10-8-17)29(33)34/h3-10,14,22H,11-13H2,1-2H3
InChIKeyKTIOIWKPYJUSTA-UHFFFAOYSA-N
XLogP3.56
TPSA163.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate 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 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate (CID 127039935) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
The InChIKey is KTIOIWKPYJUSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O7/c1-15-25-14-23(30(35)36)27(15)11-12-37-24(32)19-5-3-18(4-6-19)22-13-21(26-28(22)16(2)31)17-7-9-20(10-8-17)29(33)34/h3-10,14,22H,11-13H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate has a molecular weight of 506.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate is sourced from PubChem (CID 127039935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).