1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole

C11H8BrN3O — CID 82093778

IUPAC1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole
SMILESCc1cc(N=C=O)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H8BrN3O/c1-8-6-11(13-7-16)15(14-8)10-4-2-9(12)3-5-10/h2-6H,1H3
InChIKeyMTNYXCWACSDVCL-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.91
Rot. Bonds2

About 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole

1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole (PubChem CID 82093778) has the molecular formula C11H8BrN3O and a molecular weight of 278.11 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole
PubChem CID82093778
Molecular FormulaC11H8BrN3O
Molecular Weight278.11 g/mol
Exact Mass276.99
IUPAC Name1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole
SMILESCc1cc(N=C=O)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H8BrN3O/c1-8-6-11(13-7-16)15(14-8)10-4-2-9(12)3-5-10/h2-6H,1H3
InChIKeyMTNYXCWACSDVCL-UHFFFAOYSA-N
XLogP2.91
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.91
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 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole?
The IUPAC name of 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole (CID 82093778) is 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole?
The canonical SMILES for 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole is Cc1cc(N=C=O)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole?
The InChIKey is MTNYXCWACSDVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O/c1-8-6-11(13-7-16)15(14-8)10-4-2-9(12)3-5-10/h2-6H,1H3.
What are the key properties of 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole?
1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole has a molecular weight of 278.11 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole is sourced from PubChem (CID 82093778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).