5-methyl-3-nitro-1,4-diphenylpyrazole

C16H13N3O2 — CID 145048719

IUPAC5-methyl-3-nitro-1,4-diphenylpyrazole
SMILESCc1c(-c2ccccc2)c([N+](=O)[O-])nn1-c1ccccc1
InChIInChI=1S/C16H13N3O2/c1-12-15(13-8-4-2-5-9-13)16(19(20)21)17-18(12)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyMFVKQXBIYLKQBY-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.76
Rot. Bonds3

About 5-methyl-3-nitro-1,4-diphenylpyrazole

5-methyl-3-nitro-1,4-diphenylpyrazole (PubChem CID 145048719) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-methyl-3-nitro-1,4-diphenylpyrazole.

Molecular Properties

Compound Name5-methyl-3-nitro-1,4-diphenylpyrazole
PubChem CID145048719
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name5-methyl-3-nitro-1,4-diphenylpyrazole
SMILESCc1c(-c2ccccc2)c([N+](=O)[O-])nn1-c1ccccc1
InChIInChI=1S/C16H13N3O2/c1-12-15(13-8-4-2-5-9-13)16(19(20)21)17-18(12)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyMFVKQXBIYLKQBY-UHFFFAOYSA-N
XLogP3.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-nitro-1,4-diphenylpyrazole?
The IUPAC name of 5-methyl-3-nitro-1,4-diphenylpyrazole (CID 145048719) is 5-methyl-3-nitro-1,4-diphenylpyrazole.
What is the SMILES notation for 5-methyl-3-nitro-1,4-diphenylpyrazole?
The canonical SMILES for 5-methyl-3-nitro-1,4-diphenylpyrazole is Cc1c(-c2ccccc2)c([N+](=O)[O-])nn1-c1ccccc1.
What is the InChIKey of 5-methyl-3-nitro-1,4-diphenylpyrazole?
The InChIKey is MFVKQXBIYLKQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-12-15(13-8-4-2-5-9-13)16(19(20)21)17-18(12)14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of 5-methyl-3-nitro-1,4-diphenylpyrazole?
5-methyl-3-nitro-1,4-diphenylpyrazole has a molecular weight of 279.30 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-1,4-diphenylpyrazole is sourced from PubChem (CID 145048719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).