1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole

C12H5F6N3O — CID 18677138

IUPAC1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole
SMILESO=C=Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)9-5-10(12(16,17)18)21(20-9)8-3-1-7(2-4-8)19-6-22/h1-5H
InChIKeyWITJPWVRBHYRBR-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.88
Rot. Bonds2

About 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole

1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole (PubChem CID 18677138) has the molecular formula C12H5F6N3O and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole
PubChem CID18677138
Molecular FormulaC12H5F6N3O
Molecular Weight321.18 g/mol
Exact Mass321.03
IUPAC Name1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole
SMILESO=C=Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)9-5-10(12(16,17)18)21(20-9)8-3-1-7(2-4-8)19-6-22/h1-5H
InChIKeyWITJPWVRBHYRBR-UHFFFAOYSA-N
XLogP3.88
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.88
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-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole (CID 18677138) is 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole is O=C=Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole?
The InChIKey is WITJPWVRBHYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O/c13-11(14,15)9-5-10(12(16,17)18)21(20-9)8-3-1-7(2-4-8)19-6-22/h1-5H.
What are the key properties of 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole?
1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole has a molecular weight of 321.18 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole is sourced from PubChem (CID 18677138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).