2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate

C17H16N3O3S- — CID 135355333

IUPAC2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate
SMILESCn1cc(-c2cnn(CCS(=O)[O-])c2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C17H17N3O3S/c1-19-12-16(14-10-18-20(11-14)7-8-24(22)23)15(9-17(19)21)13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,22,23)/p-1
InChIKeyVZHZIEJZZTZJTP-UHFFFAOYSA-M
MW342.40 g/mol
LogP1.79
Rot. Bonds5

About 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate

2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate (PubChem CID 135355333) has the molecular formula C17H16N3O3S- and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate.

Molecular Properties

Compound Name2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate
PubChem CID135355333
Molecular FormulaC17H16N3O3S-
Molecular Weight342.40 g/mol
Exact Mass342.09
IUPAC Name2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate
SMILESCn1cc(-c2cnn(CCS(=O)[O-])c2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C17H17N3O3S/c1-19-12-16(14-10-18-20(11-14)7-8-24(22)23)15(9-17(19)21)13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,22,23)/p-1
InChIKeyVZHZIEJZZTZJTP-UHFFFAOYSA-M
XLogP1.79
TPSA79.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[1-(methylsulfonylmethyl)pyrazol-4-yl]-4-phenylpyridin-2-one
CID 135355336
N-methyl-2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]acetamide
CID 135355345
[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate
CID 135355454
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(1-methylpyrazol-4-yl)pyridin-2-one
CID 135355148
5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one
CID 140929105
5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-methyl-4-phenylpyridin-2-one
CID 135355365
5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1-methyl-4-(1-methylpyrazol-4-yl)pyridin-2-one
CID 135355469
4-(4-methoxyphenyl)-1-methyl-5-[1-[2-(2H-tetrazol-5-yl)phenyl]pyrazol-4-yl]pyridin-2-one
CID 135355125
1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one
CID 134218664
1-(2-fluoroethyl)-4-phenylpyrazole
CID 23381768
N,N-dimethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62769889
5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one
CID 146627596

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate?
The IUPAC name of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate (CID 135355333) is 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate.
What is the SMILES notation for 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate?
The canonical SMILES for 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate is Cn1cc(-c2cnn(CCS(=O)[O-])c2)c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate?
The InChIKey is VZHZIEJZZTZJTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N3O3S/c1-19-12-16(14-10-18-20(11-14)7-8-24(22)23)15(9-17(19)21)13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,22,23)/p-1.
What are the key properties of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate?
2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate has a molecular weight of 342.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]ethanesulfinate is sourced from PubChem (CID 135355333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).