5-isocyanato-1-methyl-4-propan-2-ylpyrazole

C8H11N3O — CID 105432669

IUPAC5-isocyanato-1-methyl-4-propan-2-ylpyrazole
SMILESCC(C)c1cnn(C)c1N=C=O
InChIInChI=1S/C8H11N3O/c1-6(2)7-4-10-11(3)8(7)9-5-12/h4,6H,1-3H3
InChIKeyCLXWIHJNPKOOHE-UHFFFAOYSA-N
MW165.20 g/mol
LogP1.51
Rot. Bonds2

About 5-isocyanato-1-methyl-4-propan-2-ylpyrazole

5-isocyanato-1-methyl-4-propan-2-ylpyrazole (PubChem CID 105432669) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 5-isocyanato-1-methyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-isocyanato-1-methyl-4-propan-2-ylpyrazole
PubChem CID105432669
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name5-isocyanato-1-methyl-4-propan-2-ylpyrazole
SMILESCC(C)c1cnn(C)c1N=C=O
InChIInChI=1S/C8H11N3O/c1-6(2)7-4-10-11(3)8(7)9-5-12/h4,6H,1-3H3
InChIKeyCLXWIHJNPKOOHE-UHFFFAOYSA-N
XLogP1.51
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-isocyanato-1-methyl-4-propan-2-ylpyrazole?
The IUPAC name of 5-isocyanato-1-methyl-4-propan-2-ylpyrazole (CID 105432669) is 5-isocyanato-1-methyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 5-isocyanato-1-methyl-4-propan-2-ylpyrazole?
The canonical SMILES for 5-isocyanato-1-methyl-4-propan-2-ylpyrazole is CC(C)c1cnn(C)c1N=C=O.
What is the InChIKey of 5-isocyanato-1-methyl-4-propan-2-ylpyrazole?
The InChIKey is CLXWIHJNPKOOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(2)7-4-10-11(3)8(7)9-5-12/h4,6H,1-3H3.
What are the key properties of 5-isocyanato-1-methyl-4-propan-2-ylpyrazole?
5-isocyanato-1-methyl-4-propan-2-ylpyrazole has a molecular weight of 165.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-methyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 105432669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).