2-(4-isocyanato-1-methylpyrazol-5-yl)phenol

C11H9N3O2 — CID 136934483

IUPAC2-(4-isocyanato-1-methylpyrazol-5-yl)phenol
SMILESCn1ncc(N=C=O)c1-c1ccccc1O
InChIInChI=1S/C11H9N3O2/c1-14-11(9(6-13-14)12-7-15)8-4-2-3-5-10(8)16/h2-6,16H,1H3
InChIKeyYWNZBFJYHJSHRX-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.76
Rot. Bonds2

About 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol

2-(4-isocyanato-1-methylpyrazol-5-yl)phenol (PubChem CID 136934483) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol.

Molecular Properties

Compound Name2-(4-isocyanato-1-methylpyrazol-5-yl)phenol
PubChem CID136934483
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name2-(4-isocyanato-1-methylpyrazol-5-yl)phenol
SMILESCn1ncc(N=C=O)c1-c1ccccc1O
InChIInChI=1S/C11H9N3O2/c1-14-11(9(6-13-14)12-7-15)8-4-2-3-5-10(8)16/h2-6,16H,1H3
InChIKeyYWNZBFJYHJSHRX-UHFFFAOYSA-N
XLogP1.76
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol?
The IUPAC name of 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol (CID 136934483) is 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol.
What is the SMILES notation for 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol?
The canonical SMILES for 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol is Cn1ncc(N=C=O)c1-c1ccccc1O.
What is the InChIKey of 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol?
The InChIKey is YWNZBFJYHJSHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-14-11(9(6-13-14)12-7-15)8-4-2-3-5-10(8)16/h2-6,16H,1H3.
What are the key properties of 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol?
2-(4-isocyanato-1-methylpyrazol-5-yl)phenol has a molecular weight of 215.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanato-1-methylpyrazol-5-yl)phenol is sourced from PubChem (CID 136934483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).