2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C21H23N3O2S — CID 2899652

IUPAC2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)SCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H23N3O2S/c1-15-19(21(26)24(23(15)3)18-12-8-5-9-13-18)22-20(25)16(2)27-14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,22,25)
InChIKeyFEHFMEDZUXEPGE-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.74
Rot. Bonds6

About 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 2899652) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID2899652
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)SCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H23N3O2S/c1-15-19(21(26)24(23(15)3)18-12-8-5-9-13-18)22-20(25)16(2)27-14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,22,25)
InChIKeyFEHFMEDZUXEPGE-UHFFFAOYSA-N
XLogP3.74
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7799640
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-[benzyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51178917
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
CID 110839502
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 119261454

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 2899652) is 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)C(C)SCc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is FEHFMEDZUXEPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-19(21(26)24(23(15)3)18-12-8-5-9-13-18)22-20(25)16(2)27-14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,22,25).
What are the key properties of 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 2899652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).