3,5-ditert-butyl-1-methyl-4-nitropyrazole

C12H21N3O2 — CID 2742107

IUPAC3,5-ditert-butyl-1-methyl-4-nitropyrazole
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-11(2,3)9-8(15(16)17)10(12(4,5)6)14(7)13-9/h1-7H3
InChIKeyQEUXJNNBYSFXPZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.92
Rot. Bonds1

About 3,5-ditert-butyl-1-methyl-4-nitropyrazole

3,5-ditert-butyl-1-methyl-4-nitropyrazole (PubChem CID 2742107) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-methyl-4-nitropyrazole
PubChem CID2742107
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3,5-ditert-butyl-1-methyl-4-nitropyrazole
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-11(2,3)9-8(15(16)17)10(12(4,5)6)14(7)13-9/h1-7H3
InChIKeyQEUXJNNBYSFXPZ-UHFFFAOYSA-N
XLogP2.92
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.92
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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Related Compounds

1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)acetaldehyde oxime
CID 9583526
2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)acetaldehyde O-methyloxime
CID 9581625
N-[2-(1,5-dimethyl-4-nitropyrazol-3-yl)ethylidene]hydroxylamine
CID 2805423
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
CID 89229392
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
CID 89229400
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
CID 89232324
4-Nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 156636395
(3,5-Diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide
CID 82702242
[2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)ethylidene](methoxy)amine
CID 2764953
3-tert-butyl-5-[2-(dimethylamino)vinyl]-4-nitro-1-methyl-1H-pyrazole
CID 6275108
3-Tert-butyl-1,5-dimethyl-4-nitrosopyrazole
CID 10487650

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-methyl-4-nitropyrazole?
The IUPAC name of 3,5-ditert-butyl-1-methyl-4-nitropyrazole (CID 2742107) is 3,5-ditert-butyl-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1-methyl-4-nitropyrazole?
The canonical SMILES for 3,5-ditert-butyl-1-methyl-4-nitropyrazole is Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-1-methyl-4-nitropyrazole?
The InChIKey is QEUXJNNBYSFXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(2,3)9-8(15(16)17)10(12(4,5)6)14(7)13-9/h1-7H3.
What are the key properties of 3,5-ditert-butyl-1-methyl-4-nitropyrazole?
3,5-ditert-butyl-1-methyl-4-nitropyrazole has a molecular weight of 239.32 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-methyl-4-nitropyrazole is sourced from PubChem (CID 2742107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).