[2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid

C16H19N3O5S — CID 174402505

IUPAC[2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid
SMILESCCn1[nH]cc(C(=O)c2ccc(CS(=O)O)c(NC(C)=O)c2C)c1=O
InChIInChI=1S/C16H19N3O5S/c1-4-19-16(22)13(7-17-19)15(21)12-6-5-11(8-25(23)24)14(9(12)2)18-10(3)20/h5-7,17H,4,8H2,1-3H3,(H,18,20)(H,23,24)
InChIKeyDJTNKABMMRZHDB-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.42
Rot. Bonds6

About [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid

[2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid (PubChem CID 174402505) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid
PubChem CID174402505
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid
SMILESCCn1[nH]cc(C(=O)c2ccc(CS(=O)O)c(NC(C)=O)c2C)c1=O
InChIInChI=1S/C16H19N3O5S/c1-4-19-16(22)13(7-17-19)15(21)12-6-5-11(8-25(23)24)14(9(12)2)18-10(3)20/h5-7,17H,4,8H2,1-3H3,(H,18,20)(H,23,24)
InChIKeyDJTNKABMMRZHDB-UHFFFAOYSA-N
XLogP1.42
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methoxyethylamino)-2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58819850
N-[3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl]acetamide
CID 152994807
2,5-dimethyl-N-propan-2-yl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide
CID 20630979
4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58308308
4-[3-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308345
4-[3-[[diethyl(oxo)-lambda6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308387
4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308388
4-[3-Allylamino-2-methyl-4-(methylsulfonyl)benzoyl]-5-hydroxy-1-methylpyrazole
CID 67157903
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
CID 67196657
4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 67197691
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
CID 67197717
2-ethyl-4-[3-(ethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 67198279

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid?
The IUPAC name of [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid (CID 174402505) is [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid.
What is the SMILES notation for [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid?
The canonical SMILES for [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid is CCn1[nH]cc(C(=O)c2ccc(CS(=O)O)c(NC(C)=O)c2C)c1=O.
What is the InChIKey of [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid?
The InChIKey is DJTNKABMMRZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-4-19-16(22)13(7-17-19)15(21)12-6-5-11(8-25(23)24)14(9(12)2)18-10(3)20/h5-7,17H,4,8H2,1-3H3,(H,18,20)(H,23,24).
What are the key properties of [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid?
[2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid has a molecular weight of 365.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-methylphenyl]methanesulfinic acid is sourced from PubChem (CID 174402505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).