[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol

C11H11N3O3 — CID 58515578

IUPAC[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
SMILESCn1cc(-c2ccc([N+](=O)[O-])cc2CO)cn1
InChIInChI=1S/C11H11N3O3/c1-13-6-9(5-12-13)11-3-2-10(14(16)17)4-8(11)7-15/h2-6,15H,7H2,1H3
InChIKeyAXKDDKJGBLQALE-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.49
Rot. Bonds3

About [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol

[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol (PubChem CID 58515578) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
PubChem CID58515578
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
SMILESCn1cc(-c2ccc([N+](=O)[O-])cc2CO)cn1
InChIInChI=1S/C11H11N3O3/c1-13-6-9(5-12-13)11-3-2-10(14(16)17)4-8(11)7-15/h2-6,15H,7H2,1H3
InChIKeyAXKDDKJGBLQALE-UHFFFAOYSA-N
XLogP1.49
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.49
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-4-yl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol (CID 58515578) is [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol is Cn1cc(-c2ccc([N+](=O)[O-])cc2CO)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol?
The InChIKey is AXKDDKJGBLQALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-13-6-9(5-12-13)11-3-2-10(14(16)17)4-8(11)7-15/h2-6,15H,7H2,1H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol?
[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol has a molecular weight of 233.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol is sourced from PubChem (CID 58515578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).