4-nitro-1-(oxan-2-yl)pyrazole

C8H11N3O3 — CID 90010670

IUPAC4-nitro-1-(oxan-2-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCCCO2)c1
InChIInChI=1S/C8H11N3O3/c12-11(13)7-5-9-10(6-7)8-3-1-2-4-14-8/h5-6,8H,1-4H2
InChIKeyYJVPCRYLRDYTCH-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.49
Rot. Bonds2

About 4-nitro-1-(oxan-2-yl)pyrazole

4-nitro-1-(oxan-2-yl)pyrazole (PubChem CID 90010670) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-nitro-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(oxan-2-yl)pyrazole
PubChem CID90010670
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-nitro-1-(oxan-2-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCCCO2)c1
InChIInChI=1S/C8H11N3O3/c12-11(13)7-5-9-10(6-7)8-3-1-2-4-14-8/h5-6,8H,1-4H2
InChIKeyYJVPCRYLRDYTCH-UHFFFAOYSA-N
XLogP1.49
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(oxan-2-yl)-1H-pyrazol-4-amine
CID 83814631
rac-(1R,2R)-2-(4-nitro-1H-pyrazol-1-yl)cyclopentan-1-ol
CID 102735014
1-(3-Fluorooxan-4-yl)-4-nitropyrazole
CID 118280654
5-Chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole
CID 118288836
1-(5-Butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole
CID 118288971
(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
CID 171778599
(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 171778633
3-Fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 175587693
3-Fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
CID 175587694
4-Nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole
CID 136569527
4-(2-(4-Nitro-1H-pyrazol-1-yl)ethyl)morpholine
CID 2984635
1-Cyclohexyl-4-nitropyrazole
CID 13469825

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-nitro-1-(oxan-2-yl)pyrazole (CID 90010670) is 4-nitro-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-nitro-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-nitro-1-(oxan-2-yl)pyrazole is O=[N+]([O-])c1cnn(C2CCCCO2)c1.
What is the InChIKey of 4-nitro-1-(oxan-2-yl)pyrazole?
The InChIKey is YJVPCRYLRDYTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-11(13)7-5-9-10(6-7)8-3-1-2-4-14-8/h5-6,8H,1-4H2.
What are the key properties of 4-nitro-1-(oxan-2-yl)pyrazole?
4-nitro-1-(oxan-2-yl)pyrazole has a molecular weight of 197.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 90010670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).