1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole

C12H8F3N3O — CID 140787712

IUPAC1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2OC)cc1
InChIInChI=1S/C12H8F3N3O/c1-16-8-3-5-9(6-4-8)18-11(19-2)7-10(17-18)12(13,14)15/h3-7H,2H3
InChIKeyILNVGNIJCRMBNB-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.45
Rot. Bonds2

About 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole

1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole (PubChem CID 140787712) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole
PubChem CID140787712
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2OC)cc1
InChIInChI=1S/C12H8F3N3O/c1-16-8-3-5-9(6-4-8)18-11(19-2)7-10(17-18)12(13,14)15/h3-7H,2H3
InChIKeyILNVGNIJCRMBNB-UHFFFAOYSA-N
XLogP3.45
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole (CID 140787712) is 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole is [C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2OC)cc1.
What is the InChIKey of 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole?
The InChIKey is ILNVGNIJCRMBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-16-8-3-5-9(6-4-8)18-11(19-2)7-10(17-18)12(13,14)15/h3-7H,2H3.
What are the key properties of 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole?
1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole has a molecular weight of 267.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 140787712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).