5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one

C17H23N3O — CID 82445482

IUPAC5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one
SMILESCCc1ccc(-c2cc(CNC(C)CC)c(=O)[nH]n2)cc1
InChIInChI=1S/C17H23N3O/c1-4-12(3)18-11-15-10-16(19-20-17(15)21)14-8-6-13(5-2)7-9-14/h6-10,12,18H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyRDZHRPIDPIMWQS-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.89
Rot. Bonds6

About 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one

5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one (PubChem CID 82445482) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one
PubChem CID82445482
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one
SMILESCCc1ccc(-c2cc(CNC(C)CC)c(=O)[nH]n2)cc1
InChIInChI=1S/C17H23N3O/c1-4-12(3)18-11-15-10-16(19-20-17(15)21)14-8-6-13(5-2)7-9-14/h6-10,12,18H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyRDZHRPIDPIMWQS-UHFFFAOYSA-N
XLogP2.89
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one (CID 82445482) is 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one is CCc1ccc(-c2cc(CNC(C)CC)c(=O)[nH]n2)cc1.
What is the InChIKey of 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one?
The InChIKey is RDZHRPIDPIMWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-12(3)18-11-15-10-16(19-20-17(15)21)14-8-6-13(5-2)7-9-14/h6-10,12,18H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one?
5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one has a molecular weight of 285.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).