4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide

C20H20N4O3S — CID 46657426

IUPAC4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
SMILESCc1ccc(CSCC(=O)NNC(=O)c2nn(-c3ccccc3)cc2O)cc1
InChIInChI=1S/C20H20N4O3S/c1-14-7-9-15(10-8-14)12-28-13-18(26)21-22-20(27)19-17(25)11-24(23-19)16-5-3-2-4-6-16/h2-11,25H,12-13H2,1H3,(H,21,26)(H,22,27)
InChIKeyFFVCCTBQFHGDFZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.58
Rot. Bonds6

About 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide

4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide (PubChem CID 46657426) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide.

Molecular Properties

Compound Name4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
PubChem CID46657426
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
SMILESCc1ccc(CSCC(=O)NNC(=O)c2nn(-c3ccccc3)cc2O)cc1
InChIInChI=1S/C20H20N4O3S/c1-14-7-9-15(10-8-14)12-28-13-18(26)21-22-20(27)19-17(25)11-24(23-19)16-5-3-2-4-6-16/h2-11,25H,12-13H2,1H3,(H,21,26)(H,22,27)
InChIKeyFFVCCTBQFHGDFZ-UHFFFAOYSA-N
XLogP2.58
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-chlorophenyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17483063
4-hydroxy-N'-pentanoyl-1-phenylpyrazole-3-carbohydrazide
CID 17478623
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 55370068
4-hydroxy-N'-(4-phenoxybutanoyl)-1-phenylpyrazole-3-carbohydrazide
CID 46657547
N'-(2,5-dimethylfuran-3-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17415770
4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657520
4-hydroxy-N'-[2-(1H-indol-3-yl)acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 51186249
N'-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbohydrazide
CID 55527463
4-hydroxy-1-phenyl-N'-(thiophene-3-carbonyl)pyrazole-3-carbohydrazide
CID 9452480
N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112806377
4-hydroxy-N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46698413
2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341604

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide?
The IUPAC name of 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide (CID 46657426) is 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide.
What is the SMILES notation for 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide?
The canonical SMILES for 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide is Cc1ccc(CSCC(=O)NNC(=O)c2nn(-c3ccccc3)cc2O)cc1.
What is the InChIKey of 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide?
The InChIKey is FFVCCTBQFHGDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-7-9-15(10-8-14)12-28-13-18(26)21-22-20(27)19-17(25)11-24(23-19)16-5-3-2-4-6-16/h2-11,25H,12-13H2,1H3,(H,21,26)(H,22,27).
What are the key properties of 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide?
4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide has a molecular weight of 396.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide is sourced from PubChem (CID 46657426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).