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

C11H15ClF3N3O2 — CID 106136735

IUPAC4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(O)CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-7(19)3-2-4-16-8-5-17-18(6-11(13,14)15)10(20)9(8)12/h5,7,16,19H,2-4,6H2,1H3
InChIKeyXCGMJYGCFMHYHH-UHFFFAOYSA-N
MW313.71 g/mol
LogP2.03
Rot. Bonds6

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

4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106136735) has the molecular formula C11H15ClF3N3O2 and a molecular weight of 313.71 g/mol. Its IUPAC name is 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106136735
Molecular FormulaC11H15ClF3N3O2
Molecular Weight313.71 g/mol
Exact Mass313.08
IUPAC Name4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(O)CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-7(19)3-2-4-16-8-5-17-18(6-11(13,14)15)10(20)9(8)12/h5,7,16,19H,2-4,6H2,1H3
InChIKeyXCGMJYGCFMHYHH-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106136735) is 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(O)CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is XCGMJYGCFMHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O2/c1-7(19)3-2-4-16-8-5-17-18(6-11(13,14)15)10(20)9(8)12/h5,7,16,19H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 313.71 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-hydroxypentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106136735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).