3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide

C17H12F3N3O2 — CID 970816

IUPAC3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C17H12F3N3O2/c1-23-16(25)13-8-3-2-7-12(13)14(22-23)15(24)21-11-6-4-5-10(9-11)17(18,19)20/h2-9H,1H3,(H,21,24)
InChIKeyCHXVTKKTFZMIJT-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.20
Rot. Bonds2

About 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide

3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide (PubChem CID 970816) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
PubChem CID970816
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C17H12F3N3O2/c1-23-16(25)13-8-3-2-7-12(13)14(22-23)15(24)21-11-6-4-5-10(9-11)17(18,19)20/h2-9H,1H3,(H,21,24)
InChIKeyCHXVTKKTFZMIJT-UHFFFAOYSA-N
XLogP3.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide (CID 970816) is 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide is Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The InChIKey is CHXVTKKTFZMIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-23-16(25)13-8-3-2-7-12(13)14(22-23)15(24)21-11-6-4-5-10(9-11)17(18,19)20/h2-9H,1H3,(H,21,24).
What are the key properties of 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide has a molecular weight of 347.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 970816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).