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

C23H21N5O5 — CID 122198662

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H21N5O5/c1-16-24-15-22(28(30)31)26(16)12-13-33-23(29)20-14-21(17-8-10-19(32-2)11-9-17)27(25-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3
InChIKeyMDKYHEHUWMQXGP-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.82
Rot. Bonds8

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 122198662) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID122198662
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H21N5O5/c1-16-24-15-22(28(30)31)26(16)12-13-33-23(29)20-14-21(17-8-10-19(32-2)11-9-17)27(25-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3
InChIKeyMDKYHEHUWMQXGP-UHFFFAOYSA-N
XLogP3.82
TPSA114.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.82
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 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 122198662) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate is COc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is MDKYHEHUWMQXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-16-24-15-22(28(30)31)26(16)12-13-33-23(29)20-14-21(17-8-10-19(32-2)11-9-17)27(25-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.82, 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 5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 122198662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).