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

C23H21N5O4 — CID 122198678

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCc1cccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)c1
InChIInChI=1S/C23H21N5O4/c1-16-7-6-8-18(13-16)21-14-20(25-27(21)19-9-4-3-5-10-19)23(29)32-12-11-26-17(2)24-15-22(26)28(30)31/h3-10,13-15H,11-12H2,1-2H3
InChIKeyMWWWYRFBVZUUHR-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.12
Rot. Bonds7

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 122198678) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID122198678
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCc1cccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)c1
InChIInChI=1S/C23H21N5O4/c1-16-7-6-8-18(13-16)21-14-20(25-27(21)19-9-4-3-5-10-19)23(29)32-12-11-26-17(2)24-15-22(26)28(30)31/h3-10,13-15H,11-12H2,1-2H3
InChIKeyMWWWYRFBVZUUHR-UHFFFAOYSA-N
XLogP4.12
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.12
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-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate (CID 122198678) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate is Cc1cccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is MWWWYRFBVZUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-16-7-6-8-18(13-16)21-14-20(25-27(21)19-9-4-3-5-10-19)23(29)32-12-11-26-17(2)24-15-22(26)28(30)31/h3-10,13-15H,11-12H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 4.12, 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-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 122198678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).