(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C21H14F3N3O3 — CID 8958119

IUPAC(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCc2ccc(C#N)cc2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H14F3N3O3/c1-13-10-18(28)19(20(29)30-12-15-8-6-14(11-25)7-9-15)26-27(13)17-5-3-2-4-16(17)21(22,23)24/h2-10H,12H2,1H3
InChIKeyIHFVFMLKUALADL-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.79
Rot. Bonds4

About (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 8958119) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID8958119
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCc2ccc(C#N)cc2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H14F3N3O3/c1-13-10-18(28)19(20(29)30-12-15-8-6-14(11-25)7-9-15)26-27(13)17-5-3-2-4-16(17)21(22,23)24/h2-10H,12H2,1H3
InChIKeyIHFVFMLKUALADL-UHFFFAOYSA-N
XLogP3.79
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 8958119) is (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCc2ccc(C#N)cc2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is IHFVFMLKUALADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-13-10-18(28)19(20(29)30-12-15-8-6-14(11-25)7-9-15)26-27(13)17-5-3-2-4-16(17)21(22,23)24/h2-10H,12H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 8958119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).