[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone

C14H8F3N3O — CID 176540820

IUPAC[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone
SMILESO=C=C1NC=Cc2c1cccc2-n1nccc1C(F)(F)F
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)13-5-7-19-20(13)12-3-1-2-9-10(12)4-6-18-11(9)8-21/h1-7,18H
InChIKeyZMZKTHRPACBBRE-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.64
Rot. Bonds1

About [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone

[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone (PubChem CID 176540820) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone.

Molecular Properties

Compound Name[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone
PubChem CID176540820
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone
SMILESO=C=C1NC=Cc2c1cccc2-n1nccc1C(F)(F)F
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)13-5-7-19-20(13)12-3-1-2-9-10(12)4-6-18-11(9)8-21/h1-7,18H
InChIKeyZMZKTHRPACBBRE-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone?
The IUPAC name of [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone (CID 176540820) is [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone.
What is the SMILES notation for [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone?
The canonical SMILES for [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone is O=C=C1NC=Cc2c1cccc2-n1nccc1C(F)(F)F.
What is the InChIKey of [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone?
The InChIKey is ZMZKTHRPACBBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-14(16,17)13-5-7-19-20(13)12-3-1-2-9-10(12)4-6-18-11(9)8-21/h1-7,18H.
What are the key properties of [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone?
[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone has a molecular weight of 291.23 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone is sourced from PubChem (CID 176540820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).