5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one

C13H17ClF3N3O — CID 114440834

IUPAC5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
SMILESO=c1c(NCCCCC(F)(F)F)c(Cl)cnn1CC1CC1
InChIInChI=1S/C13H17ClF3N3O/c14-10-7-19-20(8-9-3-4-9)12(21)11(10)18-6-2-1-5-13(15,16)17/h7,9,18H,1-6,8H2
InChIKeyVLALTWKTDSWPDC-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.45
Rot. Bonds7

About 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one

5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one (PubChem CID 114440834) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
PubChem CID114440834
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
SMILESO=c1c(NCCCCC(F)(F)F)c(Cl)cnn1CC1CC1
InChIInChI=1S/C13H17ClF3N3O/c14-10-7-19-20(8-9-3-4-9)12(21)11(10)18-6-2-1-5-13(15,16)17/h7,9,18H,1-6,8H2
InChIKeyVLALTWKTDSWPDC-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432144
5-chloro-2-(cyclopropylmethyl)-4-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443243
5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430881
5-chloro-2-(cyclopropylmethyl)-4-(2-hydroxyethylamino)pyridazin-3-one
CID 114432695
4-(2-aminoethylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444067
5-chloro-2-(cyclobutylmethyl)-4-(6-hydroxyhexylamino)pyridazin-3-one
CID 107850449
5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
CID 114440826
5-chloro-2-(cyclopropylmethyl)-4-(2-propan-2-yloxyethylamino)pyridazin-3-one
CID 114441785
5-chloro-2-(cyclopropylmethyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439992
5-chloro-2-(cyclobutylmethyl)-4-(4-hydroxypentylamino)pyridazin-3-one
CID 106136748
5-chloro-2-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)pyridazin-3-one
CID 114437978
5-chloro-2-(cyclopropylmethyl)-4-[(4-hydroxyphenyl)methylamino]pyridazin-3-one
CID 114443484

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one?
The IUPAC name of 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one (CID 114440834) is 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one is O=c1c(NCCCCC(F)(F)F)c(Cl)cnn1CC1CC1.
What is the InChIKey of 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one?
The InChIKey is VLALTWKTDSWPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c14-10-7-19-20(8-9-3-4-9)12(21)11(10)18-6-2-1-5-13(15,16)17/h7,9,18H,1-6,8H2.
What are the key properties of 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one?
5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one has a molecular weight of 323.75 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one is sourced from PubChem (CID 114440834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).