5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one

C10H16ClN3O — CID 104828828

IUPAC5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one
SMILESCC(Nc1cn[nH]c(=O)c1Cl)C(C)(C)C
InChIInChI=1S/C10H16ClN3O/c1-6(10(2,3)4)13-7-5-12-14-9(15)8(7)11/h5-6H,1-4H3,(H2,13,14,15)
InChIKeyDDJFJOXZRNPNNE-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.27
Rot. Bonds2

About 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one

5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one (PubChem CID 104828828) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one
PubChem CID104828828
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one
SMILESCC(Nc1cn[nH]c(=O)c1Cl)C(C)(C)C
InChIInChI=1S/C10H16ClN3O/c1-6(10(2,3)4)13-7-5-12-14-9(15)8(7)11/h5-6H,1-4H3,(H2,13,14,15)
InChIKeyDDJFJOXZRNPNNE-UHFFFAOYSA-N
XLogP2.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one (CID 104828828) is 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one is CC(Nc1cn[nH]c(=O)c1Cl)C(C)(C)C.
What is the InChIKey of 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one?
The InChIKey is DDJFJOXZRNPNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-6(10(2,3)4)13-7-5-12-14-9(15)8(7)11/h5-6H,1-4H3,(H2,13,14,15).
What are the key properties of 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one?
5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one has a molecular weight of 229.71 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,3-dimethylbutan-2-ylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 104828828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).