4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C14H13ClF3N3O2 — CID 71862867

IUPAC4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCC(CO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C14H13ClF3N3O2/c1-8(7-22)20-11-6-19-21(13(23)12(11)15)10-4-2-3-9(5-10)14(16,17)18/h2-6,8,20,22H,7H2,1H3
InChIKeyPUDDQFRYHBFXRN-UHFFFAOYSA-N
MW347.72 g/mol
LogP2.70
Rot. Bonds4

About 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 71862867) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID71862867
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Name4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCC(CO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C14H13ClF3N3O2/c1-8(7-22)20-11-6-19-21(13(23)12(11)15)10-4-2-3-9(5-10)14(16,17)18/h2-6,8,20,22H,7H2,1H3
InChIKeyPUDDQFRYHBFXRN-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133434647
4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133445252
4-chloro-5-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133306073
4-chloro-5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133454205
4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133430497
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 112839885
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133337934
4-chloro-5-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 58585332
4-chloro-2-ethyl-5-(1-hydroxypropan-2-ylamino)pyridazin-3-one
CID 114433216
[5-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 66437452
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-propylpyridazin-3-one
CID 114433229
4-chloro-5-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-2-phenylpyridazin-3-one
CID 9340704

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 71862867) is 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is CC(CO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is PUDDQFRYHBFXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c1-8(7-22)20-11-6-19-21(13(23)12(11)15)10-4-2-3-9(5-10)14(16,17)18/h2-6,8,20,22H,7H2,1H3.
What are the key properties of 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 347.72 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 71862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).