N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

C15H19N3O4S — CID 159904412

IUPACN-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCC(=O)N=S(C)(=O)c1ccc(C2=NN(C)C(=O)C2(C)CO)cc1
InChIInChI=1S/C15H19N3O4S/c1-10(20)17-23(4,22)12-7-5-11(6-8-12)13-15(2,9-19)14(21)18(3)16-13/h5-8,19H,9H2,1-4H3
InChIKeyNWJMFOXBWMBZFH-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.86
Rot. Bonds3

About N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (PubChem CID 159904412) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
PubChem CID159904412
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCC(=O)N=S(C)(=O)c1ccc(C2=NN(C)C(=O)C2(C)CO)cc1
InChIInChI=1S/C15H19N3O4S/c1-10(20)17-23(4,22)12-7-5-11(6-8-12)13-15(2,9-19)14(21)18(3)16-13/h5-8,19H,9H2,1-4H3
InChIKeyNWJMFOXBWMBZFH-UHFFFAOYSA-N
XLogP0.86
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(methyl-oxo-phenyl-λ6-sulfanylidene)acetamide
CID 12033157
4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one
CID 118538344
4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
CID 118541979
5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
CID 118537952
4-amino-2,4-dimethyl-5-phenylpyrazol-3-one
CID 13014952
2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
CID 118538602
[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid
CID 129057242
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 43324444
tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538337
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 139016147

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (CID 159904412) is N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is CC(=O)N=S(C)(=O)c1ccc(C2=NN(C)C(=O)C2(C)CO)cc1.
What is the InChIKey of N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is NWJMFOXBWMBZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-10(20)17-23(4,22)12-7-5-11(6-8-12)13-15(2,9-19)14(21)18(3)16-13/h5-8,19H,9H2,1-4H3.
What are the key properties of N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 337.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 159904412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).