4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H13ClF3N3O2 — CID 114441245

IUPAC4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(CCO)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H13ClF3N3O2/c1-6(2-3-18)16-7-4-15-17(5-10(12,13)14)9(19)8(7)11/h4,6,16,18H,2-3,5H2,1H3
InChIKeyUDRGTHOHFDGBIW-UHFFFAOYSA-N
MW299.68 g/mol
LogP1.64
Rot. Bonds5

About 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114441245) has the molecular formula C10H13ClF3N3O2 and a molecular weight of 299.68 g/mol. Its IUPAC name is 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114441245
Molecular FormulaC10H13ClF3N3O2
Molecular Weight299.68 g/mol
Exact Mass299.06
IUPAC Name4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(CCO)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H13ClF3N3O2/c1-6(2-3-18)16-7-4-15-17(5-10(12,13)14)9(19)8(7)11/h4,6,16,18H,2-3,5H2,1H3
InChIKeyUDRGTHOHFDGBIW-UHFFFAOYSA-N
XLogP1.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114441245) is 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(CCO)Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UDRGTHOHFDGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O2/c1-6(2-3-18)16-7-4-15-17(5-10(12,13)14)9(19)8(7)11/h4,6,16,18H,2-3,5H2,1H3.
What are the key properties of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 299.68 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114441245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).