1-methyl-4-nitro-5-propan-2-ylpyrazole

C7H11N3O2 — CID 83381679

IUPAC1-methyl-4-nitro-5-propan-2-ylpyrazole
SMILESCC(C)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C7H11N3O2/c1-5(2)7-6(10(11)12)4-8-9(7)3/h4-5H,1-3H3
InChIKeyZOUDZNKJBGMHIF-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.45
Rot. Bonds2

About 1-methyl-4-nitro-5-propan-2-ylpyrazole

1-methyl-4-nitro-5-propan-2-ylpyrazole (PubChem CID 83381679) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-propan-2-ylpyrazole
PubChem CID83381679
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-methyl-4-nitro-5-propan-2-ylpyrazole
SMILESCC(C)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C7H11N3O2/c1-5(2)7-6(10(11)12)4-8-9(7)3/h4-5H,1-3H3
InChIKeyZOUDZNKJBGMHIF-UHFFFAOYSA-N
XLogP1.45
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.45
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

2-amino-1-(1-methyl-4-nitropyrazol-5-yl)ethanol
CID 83443085
1-methyl-5-(3-methylbutyl)-4-nitropyrazole
CID 153281711
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
5-(1-methyl-4-nitropyrazol-5-yl)pyrimidine
CID 102336741
1-methyl-4,6-dinitroindazole
CID 71946278
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 65196844
1-(difluoromethyl)-5-methyl-4-nitropyrazole
CID 50896628
(1-methyl-4-nitroindazol-6-yl)methanol
CID 155103114

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-propan-2-ylpyrazole?
The IUPAC name of 1-methyl-4-nitro-5-propan-2-ylpyrazole (CID 83381679) is 1-methyl-4-nitro-5-propan-2-ylpyrazole.
What is the SMILES notation for 1-methyl-4-nitro-5-propan-2-ylpyrazole?
The canonical SMILES for 1-methyl-4-nitro-5-propan-2-ylpyrazole is CC(C)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of 1-methyl-4-nitro-5-propan-2-ylpyrazole?
The InChIKey is ZOUDZNKJBGMHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)7-6(10(11)12)4-8-9(7)3/h4-5H,1-3H3.
What are the key properties of 1-methyl-4-nitro-5-propan-2-ylpyrazole?
1-methyl-4-nitro-5-propan-2-ylpyrazole has a molecular weight of 169.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-propan-2-ylpyrazole is sourced from PubChem (CID 83381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).