4-nitro-1-[(2S)-octan-2-yl]pyrazole

C11H19N3O2 — CID 95656813

IUPAC4-nitro-1-[(2S)-octan-2-yl]pyrazole
SMILESCCCCCC[C@H](C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H19N3O2/c1-3-4-5-6-7-10(2)13-9-11(8-12-13)14(15)16/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyVUVAOCFXXMTLFY-JTQLQIEISA-N
MW225.29 g/mol
LogP3.32
Rot. Bonds7

About 4-nitro-1-[(2S)-octan-2-yl]pyrazole

4-nitro-1-[(2S)-octan-2-yl]pyrazole (PubChem CID 95656813) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-nitro-1-[(2S)-octan-2-yl]pyrazole.

Molecular Properties

Compound Name4-nitro-1-[(2S)-octan-2-yl]pyrazole
PubChem CID95656813
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name4-nitro-1-[(2S)-octan-2-yl]pyrazole
SMILESCCCCCC[C@H](C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H19N3O2/c1-3-4-5-6-7-10(2)13-9-11(8-12-13)14(15)16/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyVUVAOCFXXMTLFY-JTQLQIEISA-N
XLogP3.32
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-butyl-4-nitropyrazole
CID 50999673
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
5-nitro-N-octan-2-ylpyrimidin-2-amine
CID 54958890
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
N-butan-2-yl-2-(4-nitropyrazol-1-yl)propanamide
CID 19528821
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
4-nitro-N-nonan-2-ylaniline
CID 43719788
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19528811
N-[3-(dimethylamino)propyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528820

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(2S)-octan-2-yl]pyrazole?
The IUPAC name of 4-nitro-1-[(2S)-octan-2-yl]pyrazole (CID 95656813) is 4-nitro-1-[(2S)-octan-2-yl]pyrazole.
What is the SMILES notation for 4-nitro-1-[(2S)-octan-2-yl]pyrazole?
The canonical SMILES for 4-nitro-1-[(2S)-octan-2-yl]pyrazole is CCCCCC[C@H](C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-nitro-1-[(2S)-octan-2-yl]pyrazole?
The InChIKey is VUVAOCFXXMTLFY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-4-5-6-7-10(2)13-9-11(8-12-13)14(15)16/h8-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-nitro-1-[(2S)-octan-2-yl]pyrazole?
4-nitro-1-[(2S)-octan-2-yl]pyrazole has a molecular weight of 225.29 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(2S)-octan-2-yl]pyrazole is sourced from PubChem (CID 95656813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).