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

C23H20ClN5O5 — CID 122198667

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN5O5/c1-15-25-14-22(29(31)32)27(15)11-12-34-23(30)20-13-21(16-3-9-19(33-2)10-4-16)28(26-20)18-7-5-17(24)6-8-18/h3-10,13-14H,11-12H2,1-2H3
InChIKeyGFDQTXZLRRDQMC-UHFFFAOYSA-N
MW481.90 g/mol
LogP4.47
Rot. Bonds8

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 122198667) has the molecular formula C23H20ClN5O5 and a molecular weight of 481.90 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID122198667
Molecular FormulaC23H20ClN5O5
Molecular Weight481.90 g/mol
Exact Mass481.12
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN5O5/c1-15-25-14-22(29(31)32)27(15)11-12-34-23(30)20-13-21(16-3-9-19(33-2)10-4-16)28(26-20)18-7-5-17(24)6-8-18/h3-10,13-14H,11-12H2,1-2H3
InChIKeyGFDQTXZLRRDQMC-UHFFFAOYSA-N
XLogP4.47
TPSA114.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 54.47
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'}

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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-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 122198667) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate is COc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is GFDQTXZLRRDQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5/c1-15-25-14-22(29(31)32)27(15)11-12-34-23(30)20-13-21(16-3-9-19(33-2)10-4-16)28(26-20)18-7-5-17(24)6-8-18/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 481.90 g/mol, XLogP of 4.47, 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 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 122198667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).