4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H15ClF3N3O2 — CID 114630270

IUPAC4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1(C)C(O)CC1Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C12H15ClF3N3O2/c1-11(2)7(3-8(11)20)18-6-4-17-19(5-12(14,15)16)10(21)9(6)13/h4,7-8,18,20H,3,5H2,1-2H3
InChIKeyWZRQZANTLJKKPA-UHFFFAOYSA-N
MW325.72 g/mol
LogP2.03
Rot. Bonds3

About 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114630270) has the molecular formula C12H15ClF3N3O2 and a molecular weight of 325.72 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114630270
Molecular FormulaC12H15ClF3N3O2
Molecular Weight325.72 g/mol
Exact Mass325.08
IUPAC Name4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1(C)C(O)CC1Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C12H15ClF3N3O2/c1-11(2)7(3-8(11)20)18-6-4-17-19(5-12(14,15)16)10(21)9(6)13/h4,7-8,18,20H,3,5H2,1-2H3
InChIKeyWZRQZANTLJKKPA-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114630270) is 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC1(C)C(O)CC1Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is WZRQZANTLJKKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2/c1-11(2)7(3-8(11)20)18-6-4-17-19(5-12(14,15)16)10(21)9(6)13/h4,7-8,18,20H,3,5H2,1-2H3.
What are the key properties of 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 325.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114630270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).