1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole

C19H17N3O2 — CID 59830852

IUPAC1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ccccc1N=C=O
InChIInChI=1S/C19H17N3O2/c1-3-15-8-4-6-10-17(15)22-19(12-14(2)21-22)24-18-11-7-5-9-16(18)20-13-23/h4-12H,3H2,1-2H3
InChIKeyQXPXGHVTEVZPLK-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.50
Rot. Bonds5

About 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole

1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole (PubChem CID 59830852) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole
PubChem CID59830852
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ccccc1N=C=O
InChIInChI=1S/C19H17N3O2/c1-3-15-8-4-6-10-17(15)22-19(12-14(2)21-22)24-18-11-7-5-9-16(18)20-13-23/h4-12H,3H2,1-2H3
InChIKeyQXPXGHVTEVZPLK-UHFFFAOYSA-N
XLogP4.50
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
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 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole?
The IUPAC name of 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole (CID 59830852) is 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole?
The canonical SMILES for 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole is CCc1ccccc1-n1nc(C)cc1Oc1ccccc1N=C=O.
What is the InChIKey of 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole?
The InChIKey is QXPXGHVTEVZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-3-15-8-4-6-10-17(15)22-19(12-14(2)21-22)24-18-11-7-5-9-16(18)20-13-23/h4-12H,3H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole?
1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole has a molecular weight of 319.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole is sourced from PubChem (CID 59830852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).