2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol

C7H11N3O3 — CID 118318131

IUPAC2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol
SMILESCn1ccc(C(C)(CO)[N+](=O)[O-])n1
InChIInChI=1S/C7H11N3O3/c1-7(5-11,10(12)13)6-3-4-9(2)8-6/h3-4,11H,5H2,1-2H3
InChIKeyWUFYTZMKRHEHGM-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.10
Rot. Bonds3

About 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol

2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol (PubChem CID 118318131) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol
PubChem CID118318131
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol
SMILESCn1ccc(C(C)(CO)[N+](=O)[O-])n1
InChIInChI=1S/C7H11N3O3/c1-7(5-11,10(12)13)6-3-4-9(2)8-6/h3-4,11H,5H2,1-2H3
InChIKeyWUFYTZMKRHEHGM-UHFFFAOYSA-N
XLogP-0.10
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol (CID 118318131) is 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol is Cn1ccc(C(C)(CO)[N+](=O)[O-])n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol?
The InChIKey is WUFYTZMKRHEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-7(5-11,10(12)13)6-3-4-9(2)8-6/h3-4,11H,5H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol?
2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol has a molecular weight of 185.18 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol is sourced from PubChem (CID 118318131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).