5-methyl-1-(2-methylpropyl)-4-nitropyrazole

C8H13N3O2 — CID 23088343

IUPAC5-methyl-1-(2-methylpropyl)-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC(C)C
InChIInChI=1S/C8H13N3O2/c1-6(2)5-10-7(3)8(4-9-10)11(12)13/h4,6H,5H2,1-3H3
InChIKeyUUEYZALTZOASTR-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.76
Rot. Bonds3

About 5-methyl-1-(2-methylpropyl)-4-nitropyrazole

5-methyl-1-(2-methylpropyl)-4-nitropyrazole (PubChem CID 23088343) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-methyl-1-(2-methylpropyl)-4-nitropyrazole.

Molecular Properties

Compound Name5-methyl-1-(2-methylpropyl)-4-nitropyrazole
PubChem CID23088343
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-methyl-1-(2-methylpropyl)-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC(C)C
InChIInChI=1S/C8H13N3O2/c1-6(2)5-10-7(3)8(4-9-10)11(12)13/h4,6H,5H2,1-3H3
InChIKeyUUEYZALTZOASTR-UHFFFAOYSA-N
XLogP1.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.76
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-1-(2-methylpropyl)-4-nitropyrazole?
The IUPAC name of 5-methyl-1-(2-methylpropyl)-4-nitropyrazole (CID 23088343) is 5-methyl-1-(2-methylpropyl)-4-nitropyrazole.
What is the SMILES notation for 5-methyl-1-(2-methylpropyl)-4-nitropyrazole?
The canonical SMILES for 5-methyl-1-(2-methylpropyl)-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1CC(C)C.
What is the InChIKey of 5-methyl-1-(2-methylpropyl)-4-nitropyrazole?
The InChIKey is UUEYZALTZOASTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6(2)5-10-7(3)8(4-9-10)11(12)13/h4,6H,5H2,1-3H3.
What are the key properties of 5-methyl-1-(2-methylpropyl)-4-nitropyrazole?
5-methyl-1-(2-methylpropyl)-4-nitropyrazole has a molecular weight of 183.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylpropyl)-4-nitropyrazole is sourced from PubChem (CID 23088343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).