2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate

C22H18IN5O4 — CID 122198666

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H18IN5O4/c1-15-24-14-21(28(30)31)26(15)11-12-32-22(29)19-13-20(16-7-9-17(23)10-8-16)27(25-19)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3
InChIKeyKDZZGMINWRNTFI-UHFFFAOYSA-N
MW543.32 g/mol
LogP4.41
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 122198666) has the molecular formula C22H18IN5O4 and a molecular weight of 543.32 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID122198666
Molecular FormulaC22H18IN5O4
Molecular Weight543.32 g/mol
Exact Mass543.04
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H18IN5O4/c1-15-24-14-21(28(30)31)26(15)11-12-32-22(29)19-13-20(16-7-9-17(23)10-8-16)27(25-19)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3
InChIKeyKDZZGMINWRNTFI-UHFFFAOYSA-N
XLogP4.41
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodophenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate (CID 122198666) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is KDZZGMINWRNTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN5O4/c1-15-24-14-21(28(30)31)26(15)11-12-32-22(29)19-13-20(16-7-9-17(23)10-8-16)27(25-19)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 543.32 g/mol, XLogP of 4.41, 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-iodophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 122198666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).