1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol

C8H13N3O4 — CID 86684017

IUPAC1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc([N+](=O)[O-])cc1CO
InChIInChI=1S/C8H13N3O4/c1-8(2,13)5-10-6(4-12)3-7(9-10)11(14)15/h3,12-13H,4-5H2,1-2H3
InChIKeyHKZKEKQQTSMUBY-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.05
Rot. Bonds4

About 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol

1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 86684017) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID86684017
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc([N+](=O)[O-])cc1CO
InChIInChI=1S/C8H13N3O4/c1-8(2,13)5-10-6(4-12)3-7(9-10)11(14)15/h3,12-13H,4-5H2,1-2H3
InChIKeyHKZKEKQQTSMUBY-UHFFFAOYSA-N
XLogP0.05
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol (CID 86684017) is 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1nc([N+](=O)[O-])cc1CO.
What is the InChIKey of 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is HKZKEKQQTSMUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-8(2,13)5-10-6(4-12)3-7(9-10)11(14)15/h3,12-13H,4-5H2,1-2H3.
What are the key properties of 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol?
1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 215.21 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 86684017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).