N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide

C16H21N3O2S — CID 56787038

IUPACN-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(C(C)C(=O)NCCS(=O)c2ccccc2)n1
InChIInChI=1S/C16H21N3O2S/c1-12-11-13(2)19(18-12)14(3)16(20)17-9-10-22(21)15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)
InChIKeySVWPPRYDPLOZJD-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.98
Rot. Bonds6

About N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide

N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 56787038) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID56787038
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(C(C)C(=O)NCCS(=O)c2ccccc2)n1
InChIInChI=1S/C16H21N3O2S/c1-12-11-13(2)19(18-12)14(3)16(20)17-9-10-22(21)15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)
InChIKeySVWPPRYDPLOZJD-UHFFFAOYSA-N
XLogP1.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 95980716
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
CID 111472022
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603
2-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)propanamide
CID 47986094
2-(3,5-dimethylpyrazol-1-yl)-N-hydroxypropanamide
CID 131134395
(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
CID 91645223
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-2-naphthalen-2-ylethyl)propanamide
CID 75381510
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[(2R)-2-(2-methoxyphenoxy)propyl]propanamide
CID 96567828
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 95630274
N-(2-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide;dihydrochloride
CID 119422814
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 7444930
(2R)-2-benzylsulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]propanamide
CID 95618501

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (CID 56787038) is N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(C(C)C(=O)NCCS(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is SVWPPRYDPLOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-11-13(2)19(18-12)14(3)16(20)17-9-10-22(21)15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 319.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 56787038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).