4-isocyanato-1,3,5-trimethylpyrazole

C7H9N3O — CID 7164550

IUPAC4-isocyanato-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1N=C=O
InChIInChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
InChIKeyLFXTVSHXGKVTQV-UHFFFAOYSA-N
MW151.17 g/mol
LogP1.00
Rot. Bonds1

About 4-isocyanato-1,3,5-trimethylpyrazole

4-isocyanato-1,3,5-trimethylpyrazole (PubChem CID 7164550) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 4-isocyanato-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-isocyanato-1,3,5-trimethylpyrazole
PubChem CID7164550
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name4-isocyanato-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1N=C=O
InChIInChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
InChIKeyLFXTVSHXGKVTQV-UHFFFAOYSA-N
XLogP1.00
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 51.00
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 4-isocyanato-1,3,5-trimethylpyrazole?
The IUPAC name of 4-isocyanato-1,3,5-trimethylpyrazole (CID 7164550) is 4-isocyanato-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-isocyanato-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-isocyanato-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1N=C=O.
What is the InChIKey of 4-isocyanato-1,3,5-trimethylpyrazole?
The InChIKey is LFXTVSHXGKVTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3.
What are the key properties of 4-isocyanato-1,3,5-trimethylpyrazole?
4-isocyanato-1,3,5-trimethylpyrazole has a molecular weight of 151.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1,3,5-trimethylpyrazole is sourced from PubChem (CID 7164550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).