4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one

C14H8F3N3O — CID 10266262

IUPAC4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cccnc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)9-3-4-10-11(6-9)12(19-20-13(10)21)8-2-1-5-18-7-8/h1-7H,(H,20,21)
InChIKeyGUGLSZBQCVIAIV-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.00
Rot. Bonds1

About 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one

4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one (PubChem CID 10266262) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one
PubChem CID10266262
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cccnc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H8F3N3O/c15-14(16,17)9-3-4-10-11(6-9)12(19-20-13(10)21)8-2-1-5-18-7-8/h1-7H,(H,20,21)
InChIKeyGUGLSZBQCVIAIV-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one (CID 10266262) is 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2cccnc2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one?
The InChIKey is GUGLSZBQCVIAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-14(16,17)9-3-4-10-11(6-9)12(19-20-13(10)21)8-2-1-5-18-7-8/h1-7H,(H,20,21).
What are the key properties of 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one?
4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one has a molecular weight of 291.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 10266262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).