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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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).