2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate

C22H17ClFN5O4 — CID 122198681

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2cccc(F)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H17ClFN5O4/c1-14-25-13-21(29(31)32)27(14)9-10-33-22(30)19-12-20(15-3-2-4-17(24)11-15)28(26-19)18-7-5-16(23)6-8-18/h2-8,11-13H,9-10H2,1H3
InChIKeyHPKLODMOUYMZKL-UHFFFAOYSA-N
MW469.86 g/mol
LogP4.60
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 122198681) has the molecular formula C22H17ClFN5O4 and a molecular weight of 469.86 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID122198681
Molecular FormulaC22H17ClFN5O4
Molecular Weight469.86 g/mol
Exact Mass469.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2cccc(F)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H17ClFN5O4/c1-14-25-13-21(29(31)32)27(14)9-10-33-22(30)19-12-20(15-3-2-4-17(24)11-15)28(26-19)18-7-5-16(23)6-8-18/h2-8,11-13H,9-10H2,1H3
InChIKeyHPKLODMOUYMZKL-UHFFFAOYSA-N
XLogP4.60
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate (CID 122198681) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2cccc(F)c2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is HPKLODMOUYMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O4/c1-14-25-13-21(29(31)32)27(14)9-10-33-22(30)19-12-20(15-3-2-4-17(24)11-15)28(26-19)18-7-5-16(23)6-8-18/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 469.86 g/mol, XLogP of 4.60, 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 1-(4-chlorophenyl)-5-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 122198681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).