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

C23H20FN5O4 — CID 122198659

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCc1ccc(-n2nc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN5O4/c1-15-3-9-19(10-4-15)28-21(17-5-7-18(24)8-6-17)13-20(26-28)23(30)33-12-11-27-16(2)25-14-22(27)29(31)32/h3-10,13-14H,11-12H2,1-2H3
InChIKeyIWFHUTSALIQZIG-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.26
Rot. Bonds7

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 122198659) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID122198659
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCc1ccc(-n2nc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN5O4/c1-15-3-9-19(10-4-15)28-21(17-5-7-18(24)8-6-17)13-20(26-28)23(30)33-12-11-27-16(2)25-14-22(27)29(31)32/h3-10,13-14H,11-12H2,1-2H3
InChIKeyIWFHUTSALIQZIG-UHFFFAOYSA-N
XLogP4.26
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.26
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 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 122198659) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is Cc1ccc(-n2nc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is IWFHUTSALIQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-15-3-9-19(10-4-15)28-21(17-5-7-18(24)8-6-17)13-20(26-28)23(30)33-12-11-27-16(2)25-14-22(27)29(31)32/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 4.26, 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-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 122198659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).