5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one

C7H11N3O3 — CID 56763728

IUPAC5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O3/c1-7(2,3)5-4(10(12)13)6(11)9-8-5/h1-3H3,(H2,8,9,11)
InChIKeyKFZCRAJRUGTZMQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.91
Rot. Bonds1

About 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one

5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one (PubChem CID 56763728) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one
PubChem CID56763728
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O3/c1-7(2,3)5-4(10(12)13)6(11)9-8-5/h1-3H3,(H2,8,9,11)
InChIKeyKFZCRAJRUGTZMQ-UHFFFAOYSA-N
XLogP0.91
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-tert-butyl-5-nitro-6-oxo-1H-pyridine-3-carbonitrile
CID 154126348
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
CID 20557073
6-methoxy-5-nitro-1H-pyrimidine-2,4-dione
CID 59309992
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
2,2-dimethylpropane trinitrate
CID 18674756
5-nitro-6-propyl-1H-pyrimidine-2,4-dione
CID 134113116
2,2-dimethyl-N-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)propanamide
CID 135911874
3-nitro-4-(pentylamino)-1H-pyridin-2-one
CID 127266767
2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one;hydrochloride
CID 135689385
1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
CID 13070457
6-methyl-3-nitro-4-(2,4,6-trimethylphenyl)-1H-pyridin-2-one
CID 18001525

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one (CID 56763728) is 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one is CC(C)(C)c1[nH][nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one?
The InChIKey is KFZCRAJRUGTZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-7(2,3)5-4(10(12)13)6(11)9-8-5/h1-3H3,(H2,8,9,11).
What are the key properties of 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one?
5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one has a molecular weight of 185.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-nitro-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 56763728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).