[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite

C12H15N3O4S — CID 72714235

IUPAC[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
SMILESCc1c(NCOS(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C12H15N3O4S/c1-9-11(13-8-19-20(17)18)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18)
InChIKeyRASFOOMWHAUQBJ-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.01
Rot. Bonds5

About [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite (PubChem CID 72714235) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite.

Molecular Properties

Compound Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
PubChem CID72714235
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
SMILESCc1c(NCOS(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C12H15N3O4S/c1-9-11(13-8-19-20(17)18)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18)
InChIKeyRASFOOMWHAUQBJ-UHFFFAOYSA-N
XLogP1.01
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
CID 175754430
CID 175754430
1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
CID 4962939
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
4-(benzimidazol-1-ylmethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3967141
4-[2-(2-hydroxyphenyl)hydrazinyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58969767
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 23767033

Frequently Asked Questions

What is the IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite?
The IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite (CID 72714235) is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite.
What is the SMILES notation for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite?
The canonical SMILES for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite is Cc1c(NCOS(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite?
The InChIKey is RASFOOMWHAUQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-11(13-8-19-20(17)18)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18).
What are the key properties of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite?
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite has a molecular weight of 297.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite is sourced from PubChem (CID 72714235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).