[4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate

C18H24N3O3S- — CID 174449639

IUPAC[4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate
SMILESCC(C)Cn1nc(-c2ccc(CS(=O)[O-])cc2)cc(CN(C)C)c1=O
InChIInChI=1S/C18H25N3O3S/c1-13(2)10-21-18(22)16(11-20(3)4)9-17(19-21)15-7-5-14(6-8-15)12-25(23)24/h5-9,13H,10-12H2,1-4H3,(H,23,24)/p-1
InChIKeyLDEAVJHIAMKDQN-UHFFFAOYSA-M
MW362.48 g/mol
LogP2.01
Rot. Bonds7

About [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate

[4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate (PubChem CID 174449639) has the molecular formula C18H24N3O3S- and a molecular weight of 362.48 g/mol. Its IUPAC name is [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate
PubChem CID174449639
Molecular FormulaC18H24N3O3S-
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name[4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate
SMILESCC(C)Cn1nc(-c2ccc(CS(=O)[O-])cc2)cc(CN(C)C)c1=O
InChIInChI=1S/C18H25N3O3S/c1-13(2)10-21-18(22)16(11-20(3)4)9-17(19-21)15-7-5-14(6-8-15)12-25(23)24/h5-9,13H,10-12H2,1-4H3,(H,23,24)/p-1
InChIKeyLDEAVJHIAMKDQN-UHFFFAOYSA-M
XLogP2.01
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate (CID 174449639) is [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate is CC(C)Cn1nc(-c2ccc(CS(=O)[O-])cc2)cc(CN(C)C)c1=O.
What is the InChIKey of [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate?
The InChIKey is LDEAVJHIAMKDQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N3O3S/c1-13(2)10-21-18(22)16(11-20(3)4)9-17(19-21)15-7-5-14(6-8-15)12-25(23)24/h5-9,13H,10-12H2,1-4H3,(H,23,24)/p-1.
What are the key properties of [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate?
[4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate has a molecular weight of 362.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(dimethylamino)methyl]-1-(2-methylpropyl)-6-oxopyridazin-3-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174449639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).