propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate

C15H15F3N2O3 — CID 70675902

IUPACpropan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(C)OC(=O)C1=NNC(=O)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H15F3N2O3/c1-8(2)23-14(22)12-7-11(13(21)20-19-12)9-3-5-10(6-4-9)15(16,17)18/h3-6,8,11H,7H2,1-2H3,(H,20,21)
InChIKeyAKMKISNSGPCKEK-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.62
Rot. Bonds3

About propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate

propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 70675902) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID70675902
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Namepropan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(C)OC(=O)C1=NNC(=O)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H15F3N2O3/c1-8(2)23-14(22)12-7-11(13(21)20-19-12)9-3-5-10(6-4-9)15(16,17)18/h3-6,8,11H,7H2,1-2H3,(H,20,21)
InChIKeyAKMKISNSGPCKEK-UHFFFAOYSA-N
XLogP2.62
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 70675902) is propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate is CC(C)OC(=O)C1=NNC(=O)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is AKMKISNSGPCKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-8(2)23-14(22)12-7-11(13(21)20-19-12)9-3-5-10(6-4-9)15(16,17)18/h3-6,8,11H,7H2,1-2H3,(H,20,21).
What are the key properties of propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate?
propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 70675902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).