1-butyl-4-nitropyrazole

C7H11N3O2 — CID 50999673

IUPAC1-butyl-4-nitropyrazole
SMILESCCCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O2/c1-2-3-4-9-6-7(5-8-9)10(11)12/h5-6H,2-4H2,1H3
InChIKeyCQFDLUGTBUUXMU-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.59
Rot. Bonds4

About 1-butyl-4-nitropyrazole

1-butyl-4-nitropyrazole (PubChem CID 50999673) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-butyl-4-nitropyrazole.

Molecular Properties

Compound Name1-butyl-4-nitropyrazole
PubChem CID50999673
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-butyl-4-nitropyrazole
SMILESCCCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O2/c1-2-3-4-9-6-7(5-8-9)10(11)12/h5-6H,2-4H2,1H3
InChIKeyCQFDLUGTBUUXMU-UHFFFAOYSA-N
XLogP1.59
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.59
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

4-nitro-1-octylpyrazole
CID 50999936
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
4-nitro-1-(5-pyrazol-1-ylpentyl)pyrazole
CID 154229757
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77102383
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-nitropyrazole?
The IUPAC name of 1-butyl-4-nitropyrazole (CID 50999673) is 1-butyl-4-nitropyrazole.
What is the SMILES notation for 1-butyl-4-nitropyrazole?
The canonical SMILES for 1-butyl-4-nitropyrazole is CCCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-butyl-4-nitropyrazole?
The InChIKey is CQFDLUGTBUUXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-3-4-9-6-7(5-8-9)10(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-butyl-4-nitropyrazole?
1-butyl-4-nitropyrazole has a molecular weight of 169.18 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-nitropyrazole is sourced from PubChem (CID 50999673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).