2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate

C22H18FN5O4 — CID 122198680

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2cccc(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H18FN5O4/c1-15-24-14-21(28(30)31)26(15)10-11-32-22(29)19-13-20(16-6-5-7-17(23)12-16)27(25-19)18-8-3-2-4-9-18/h2-9,12-14H,10-11H2,1H3
InChIKeyOLCRSHQCJDIABE-UHFFFAOYSA-N
MW435.42 g/mol
LogP3.95
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 122198680) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID122198680
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2cccc(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H18FN5O4/c1-15-24-14-21(28(30)31)26(15)10-11-32-22(29)19-13-20(16-6-5-7-17(23)12-16)27(25-19)18-8-3-2-4-9-18/h2-9,12-14H,10-11H2,1H3
InChIKeyOLCRSHQCJDIABE-UHFFFAOYSA-N
XLogP3.95
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.95
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-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-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-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate (CID 122198680) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2cccc(F)c2)n(-c2ccccc2)n1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is OLCRSHQCJDIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-15-24-14-21(28(30)31)26(15)10-11-32-22(29)19-13-20(16-6-5-7-17(23)12-16)27(25-19)18-8-3-2-4-9-18/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-fluorophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 122198680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).