1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole

C10H14N6O2 — CID 135374605

IUPAC1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole
SMILESCc1nn(C(C)(C)c2cn(C)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N6O2/c1-7-8(16(17)18)5-15(12-7)10(2,3)9-6-14(4)13-11-9/h5-6H,1-4H3
InChIKeyIJJBLNYIHZERDL-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.01
Rot. Bonds3

About 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole

1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole (PubChem CID 135374605) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole.

Molecular Properties

Compound Name1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole
PubChem CID135374605
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole
SMILESCc1nn(C(C)(C)c2cn(C)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N6O2/c1-7-8(16(17)18)5-15(12-7)10(2,3)9-6-14(4)13-11-9/h5-6H,1-4H3
InChIKeyIJJBLNYIHZERDL-UHFFFAOYSA-N
XLogP1.01
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole?
The IUPAC name of 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole (CID 135374605) is 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole.
What is the SMILES notation for 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole?
The canonical SMILES for 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole is Cc1nn(C(C)(C)c2cn(C)nn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole?
The InChIKey is IJJBLNYIHZERDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-7-8(16(17)18)5-15(12-7)10(2,3)9-6-14(4)13-11-9/h5-6H,1-4H3.
What are the key properties of 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole?
1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole has a molecular weight of 250.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole is sourced from PubChem (CID 135374605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).