5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole

C7H8ClN3O — CID 83915244

IUPAC5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole
SMILESCCc1nn(C)c(Cl)c1N=C=O
InChIInChI=1S/C7H8ClN3O/c1-3-5-6(9-4-12)7(8)11(2)10-5/h3H2,1-2H3
InChIKeyQIHRMUGSHGTIIG-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.60
Rot. Bonds2

About 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole

5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole (PubChem CID 83915244) has the molecular formula C7H8ClN3O and a molecular weight of 185.61 g/mol. Its IUPAC name is 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole.

Molecular Properties

Compound Name5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole
PubChem CID83915244
Molecular FormulaC7H8ClN3O
Molecular Weight185.61 g/mol
Exact Mass185.04
IUPAC Name5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole
SMILESCCc1nn(C)c(Cl)c1N=C=O
InChIInChI=1S/C7H8ClN3O/c1-3-5-6(9-4-12)7(8)11(2)10-5/h3H2,1-2H3
InChIKeyQIHRMUGSHGTIIG-UHFFFAOYSA-N
XLogP1.60
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.60
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-chloro-3-ethyl-4-isocyanato-1-methylpyrazole?
The IUPAC name of 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole (CID 83915244) is 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole.
What is the SMILES notation for 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole?
The canonical SMILES for 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole is CCc1nn(C)c(Cl)c1N=C=O.
What is the InChIKey of 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole?
The InChIKey is QIHRMUGSHGTIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O/c1-3-5-6(9-4-12)7(8)11(2)10-5/h3H2,1-2H3.
What are the key properties of 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole?
5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole has a molecular weight of 185.61 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-4-isocyanato-1-methylpyrazole is sourced from PubChem (CID 83915244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).