5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole

C17H15N3O3 — CID 15505640

IUPAC5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESCOc1ccc(-c2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N3O3/c1-12-11-17(13-3-9-16(23-2)10-4-13)19(18-12)14-5-7-15(8-6-14)20(21)22/h3-11H,1-2H3
InChIKeyQLOITWHQEGTZGZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.76
Rot. Bonds4

About 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole

5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole (PubChem CID 15505640) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole
PubChem CID15505640
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESCOc1ccc(-c2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N3O3/c1-12-11-17(13-3-9-16(23-2)10-4-13)19(18-12)14-5-7-15(8-6-14)20(21)22/h3-11H,1-2H3
InChIKeyQLOITWHQEGTZGZ-UHFFFAOYSA-N
XLogP3.76
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole (CID 15505640) is 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole is COc1ccc(-c2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is QLOITWHQEGTZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12-11-17(13-3-9-16(23-2)10-4-13)19(18-12)14-5-7-15(8-6-14)20(21)22/h3-11H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole?
5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 309.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 15505640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).