4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

C19H15F3N4O2 — CID 12945546

IUPAC4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2oc(Nc3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H15F3N4O2/c1-10-8-16(27)25-26-17(10)11-2-7-15-14(9-11)24-18(28-15)23-13-5-3-12(4-6-13)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,27)
InChIKeyCZRCMEVMMJVOOM-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.45
Rot. Bonds3

About 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 12945546) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID12945546
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2oc(Nc3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H15F3N4O2/c1-10-8-16(27)25-26-17(10)11-2-7-15-14(9-11)24-18(28-15)23-13-5-3-12(4-6-13)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,27)
InChIKeyCZRCMEVMMJVOOM-UHFFFAOYSA-N
XLogP4.45
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-[4-[3,5-bis(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679025
(4R)-3-[4-[3-chloro-5-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679040
(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679016
cyclopentyl-[4-[4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]phenyl]phenyl]methanone
CID 67377799
(4R)-3-(3,4-difluorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576736
3-[4-(3,5-dimethoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679012
formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679045
3,3,3-trifluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 70599674
3-methoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 171678971
N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide
CID 23647030
(4R)-3-(4-bromophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 154664066
3-[4-[(4-fluorophenyl)methylamino]quinazolin-7-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 15079148

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 12945546) is 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2oc(Nc3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is CZRCMEVMMJVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-10-8-16(27)25-26-17(10)11-2-7-15-14(9-11)24-18(28-15)23-13-5-3-12(4-6-13)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,27).
What are the key properties of 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 388.35 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 12945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).