[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate

C20H15N4O3S- — CID 174729751

IUPAC[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate
SMILESO=c1ccn(-c2ccccc2CS(=O)[O-])nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H16N4O3S/c25-19-11-13-23(17-9-5-4-6-15(17)14-28(26)27)22-20(19)18-10-12-21-24(18)16-7-2-1-3-8-16/h1-13H,14H2,(H,26,27)/p-1
InChIKeyUUSZTYNCNDOSAY-UHFFFAOYSA-M
MW391.43 g/mol
LogP2.46
Rot. Bonds5

About [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate

[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate (PubChem CID 174729751) has the molecular formula C20H15N4O3S- and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate
PubChem CID174729751
Molecular FormulaC20H15N4O3S-
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC Name[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate
SMILESO=c1ccn(-c2ccccc2CS(=O)[O-])nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H16N4O3S/c25-19-11-13-23(17-9-5-4-6-15(17)14-28(26)27)22-20(19)18-10-12-21-24(18)16-7-2-1-3-8-16/h1-13H,14H2,(H,26,27)/p-1
InChIKeyUUSZTYNCNDOSAY-UHFFFAOYSA-M
XLogP2.46
TPSA92.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate?
The IUPAC name of [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate (CID 174729751) is [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate.
What is the SMILES notation for [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate?
The canonical SMILES for [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate is O=c1ccn(-c2ccccc2CS(=O)[O-])nc1-c1ccnn1-c1ccccc1.
What is the InChIKey of [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate?
The InChIKey is UUSZTYNCNDOSAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N4O3S/c25-19-11-13-23(17-9-5-4-6-15(17)14-28(26)27)22-20(19)18-10-12-21-24(18)16-7-2-1-3-8-16/h1-13H,14H2,(H,26,27)/p-1.
What are the key properties of [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate?
[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate has a molecular weight of 391.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174729751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).