5-tert-butyl-1,3-dimethyl-4-nitropyrazole

C9H15N3O2 — CID 59773479

IUPAC5-tert-butyl-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N3O2/c1-6-7(12(13)14)8(9(2,3)4)11(5)10-6/h1-5H3
InChIKeyDPDTZPWBIKTDGW-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.93
Rot. Bonds1

About 5-tert-butyl-1,3-dimethyl-4-nitropyrazole

5-tert-butyl-1,3-dimethyl-4-nitropyrazole (PubChem CID 59773479) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name5-tert-butyl-1,3-dimethyl-4-nitropyrazole
PubChem CID59773479
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-tert-butyl-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N3O2/c1-6-7(12(13)14)8(9(2,3)4)11(5)10-6/h1-5H3
InChIKeyDPDTZPWBIKTDGW-UHFFFAOYSA-N
XLogP1.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.93
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
3,5-Ditert-butyl-1-methyl-4-nitropyrazole
CID 2742107
1,3,5-Trimethyl-4-nitrosopyrazole
CID 15669009
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
N-[2-(1,5-dimethyl-4-nitropyrazol-3-yl)ethylidene]hydroxylamine
CID 2805423
1-Ethenyl-3,5-dimethyl-4-nitro-1H-pyrazole
CID 13498185
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711
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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dimethyl-4-nitropyrazole?
The IUPAC name of 5-tert-butyl-1,3-dimethyl-4-nitropyrazole (CID 59773479) is 5-tert-butyl-1,3-dimethyl-4-nitropyrazole.
What is the SMILES notation for 5-tert-butyl-1,3-dimethyl-4-nitropyrazole?
The canonical SMILES for 5-tert-butyl-1,3-dimethyl-4-nitropyrazole is Cc1nn(C)c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-1,3-dimethyl-4-nitropyrazole?
The InChIKey is DPDTZPWBIKTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6-7(12(13)14)8(9(2,3)4)11(5)10-6/h1-5H3.
What are the key properties of 5-tert-butyl-1,3-dimethyl-4-nitropyrazole?
5-tert-butyl-1,3-dimethyl-4-nitropyrazole has a molecular weight of 197.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-dimethyl-4-nitropyrazole is sourced from PubChem (CID 59773479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).