1-methyl-5-(3-methylbutyl)-4-nitropyrazole

C9H15N3O2 — CID 153281711

IUPAC1-methyl-5-(3-methylbutyl)-4-nitropyrazole
SMILESCC(C)CCc1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C9H15N3O2/c1-7(2)4-5-8-9(12(13)14)6-10-11(8)3/h6-7H,4-5H2,1-3H3
InChIKeyPCOYYEZZHXOMLH-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.92
Rot. Bonds4

About 1-methyl-5-(3-methylbutyl)-4-nitropyrazole

1-methyl-5-(3-methylbutyl)-4-nitropyrazole (PubChem CID 153281711) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-methyl-5-(3-methylbutyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-methyl-5-(3-methylbutyl)-4-nitropyrazole
PubChem CID153281711
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-methyl-5-(3-methylbutyl)-4-nitropyrazole
SMILESCC(C)CCc1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C9H15N3O2/c1-7(2)4-5-8-9(12(13)14)6-10-11(8)3/h6-7H,4-5H2,1-3H3
InChIKeyPCOYYEZZHXOMLH-UHFFFAOYSA-N
XLogP1.92
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.92
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

5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
1-methyl-4-nitro-5-propan-2-ylpyrazole
CID 83381679
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
CID 102396034
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
4-nitro-1-propylpyrazol-5-amine;1-propylpyrazole-4,5-diamine
CID 160635766
2-amino-1-(1-methyl-4-nitropyrazol-5-yl)ethanol
CID 83443085
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
5-(1-methyl-4-nitropyrazol-5-yl)pyrimidine
CID 102336741
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methylbutyl)-4-nitropyrazole?
The IUPAC name of 1-methyl-5-(3-methylbutyl)-4-nitropyrazole (CID 153281711) is 1-methyl-5-(3-methylbutyl)-4-nitropyrazole.
What is the SMILES notation for 1-methyl-5-(3-methylbutyl)-4-nitropyrazole?
The canonical SMILES for 1-methyl-5-(3-methylbutyl)-4-nitropyrazole is CC(C)CCc1c([N+](=O)[O-])cnn1C.
What is the InChIKey of 1-methyl-5-(3-methylbutyl)-4-nitropyrazole?
The InChIKey is PCOYYEZZHXOMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)4-5-8-9(12(13)14)6-10-11(8)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-methyl-5-(3-methylbutyl)-4-nitropyrazole?
1-methyl-5-(3-methylbutyl)-4-nitropyrazole has a molecular weight of 197.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylbutyl)-4-nitropyrazole is sourced from PubChem (CID 153281711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).