3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole

C13H15N3O2 — CID 843552

IUPAC3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole
SMILESCc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C13H15N3O2/c1-9-4-6-12(7-5-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3
InChIKeyQXGLKZYDQBENSM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.76
Rot. Bonds3

About 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole

3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole (PubChem CID 843552) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole
PubChem CID843552
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole
SMILESCc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C13H15N3O2/c1-9-4-6-12(7-5-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3
InChIKeyQXGLKZYDQBENSM-UHFFFAOYSA-N
XLogP2.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.76
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 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole?
The IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole (CID 843552) is 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole is Cc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole?
The InChIKey is QXGLKZYDQBENSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-4-6-12(7-5-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole?
3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole has a molecular weight of 245.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 843552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).