4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one

C8H11N3O4 — CID 137408109

IUPAC4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one
SMILESO=c1[nH]n(C2CCCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c12-8-7(11(13)14)4-10(9-8)6-2-1-3-15-5-6/h4,6H,1-3,5H2,(H,9,12)
InChIKeyZUDHXEPBVQKZGX-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.44
Rot. Bonds2

About 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one

4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one (PubChem CID 137408109) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one
PubChem CID137408109
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one
SMILESO=c1[nH]n(C2CCCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c12-8-7(11(13)14)4-10(9-8)6-2-1-3-15-5-6/h4,6H,1-3,5H2,(H,9,12)
InChIKeyZUDHXEPBVQKZGX-UHFFFAOYSA-N
XLogP0.44
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
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

4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one
CID 137407961
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole
CID 63564772
3-(oxan-3-yl)imidazolidin-4-one
CID 83263370
1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione
CID 106931061
N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
CID 90892415
1-(oxan-3-yl)piperazine-2,5-dione
CID 64955997
3-nitro-2-(oxan-3-yloxy)pyridine
CID 67395287
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
5-methyl-2-(4-nitrophenyl)-3-(oxolan-3-yl)imidazolidin-4-one
CID 83267221
3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one
CID 161176072
3-cyclopropyloxy-4-nitro-1-(oxetan-3-yl)pyrazole
CID 166528210

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one?
The IUPAC name of 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one (CID 137408109) is 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one?
The canonical SMILES for 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one is O=c1[nH]n(C2CCCOC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one?
The InChIKey is ZUDHXEPBVQKZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-8-7(11(13)14)4-10(9-8)6-2-1-3-15-5-6/h4,6H,1-3,5H2,(H,9,12).
What are the key properties of 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one?
4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one has a molecular weight of 213.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(oxan-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 137408109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).