[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite

C22H17FN3O5S- — CID 91332748

IUPAC[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite
SMILESCOc1cn(-c2ccc(OS(=O)[O-])cc2F)c(C)c(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C22H18FN3O5S/c1-14-21(19-10-11-24-26(19)15-6-4-3-5-7-15)22(27)20(30-2)13-25(14)18-9-8-16(12-17(18)23)31-32(28)29/h3-13H,1-2H3,(H,28,29)/p-1
InChIKeyAVYSESJHECTIBI-UHFFFAOYSA-M
MW454.46 g/mol
LogP3.32
Rot. Bonds6

About [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite

[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite (PubChem CID 91332748) has the molecular formula C22H17FN3O5S- and a molecular weight of 454.46 g/mol. Its IUPAC name is [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite.

Molecular Properties

Compound Name[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite
PubChem CID91332748
Molecular FormulaC22H17FN3O5S-
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite
SMILESCOc1cn(-c2ccc(OS(=O)[O-])cc2F)c(C)c(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C22H18FN3O5S/c1-14-21(19-10-11-24-26(19)15-6-4-3-5-7-15)22(27)20(30-2)13-25(14)18-9-8-16(12-17(18)23)31-32(28)29/h3-13H,1-2H3,(H,28,29)/p-1
InChIKeyAVYSESJHECTIBI-UHFFFAOYSA-M
XLogP3.32
TPSA98.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 71275832
1-[2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 66713688
1-[2-(difluoromethoxy)-4-ethylphenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 129234805
1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 88556016
3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-(4-ethyl-2-fluorophenyl)-5-methoxypyridazin-4-one
CID 129234806
1-(2-fluoro-4-morpholin-4-ylphenyl)-5-methyl-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072362
4-methoxy-1-methyl-3-(2-phenylpyrazol-3-yl)quinolin-2-one
CID 86093500
1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 163471149
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine
CID 141275860
6-methoxy-2-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 162587560
3-[2-(2-fluorophenyl)pyrazol-3-yl]-5-methoxy-1-(2-phosphanyl-4-pyrazol-1-ylphenyl)pyridazin-4-one
CID 144537128
1-[3-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072441

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite?
The IUPAC name of [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite (CID 91332748) is [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite.
What is the SMILES notation for [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite?
The canonical SMILES for [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite is COc1cn(-c2ccc(OS(=O)[O-])cc2F)c(C)c(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite?
The InChIKey is AVYSESJHECTIBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18FN3O5S/c1-14-21(19-10-11-24-26(19)15-6-4-3-5-7-15)22(27)20(30-2)13-25(14)18-9-8-16(12-17(18)23)31-32(28)29/h3-13H,1-2H3,(H,28,29)/p-1.
What are the key properties of [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite?
[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite has a molecular weight of 454.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite is sourced from PubChem (CID 91332748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).