(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C17H23N3OS — CID 8633747

IUPAC(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1C
InChIInChI=1S/C17H23N3OS/c1-11(2)20-16(8-9-18-20)19-17(21)14(5)22-15-7-6-12(3)13(4)10-15/h6-11,14H,1-5H3,(H,19,21)/t14-/m1/s1
InChIKeyMVERMNAQBBZIPB-CQSZACIVSA-N
MW317.46 g/mol
LogP4.20
Rot. Bonds5

About (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide

(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 8633747) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
PubChem CID8633747
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1C
InChIInChI=1S/C17H23N3OS/c1-11(2)20-16(8-9-18-20)19-17(21)14(5)22-15-7-6-12(3)13(4)10-15/h6-11,14H,1-5H3,(H,19,21)/t14-/m1/s1
InChIKeyMVERMNAQBBZIPB-CQSZACIVSA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7553492
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 9453544
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46583643
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8868866
N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826499
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527055
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2113740
(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7878264
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8856865
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
CID 8633884
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46815098

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The IUPAC name of (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 8633747) is (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide is Cc1ccc(S[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The InChIKey is MVERMNAQBBZIPB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)20-16(8-9-18-20)19-17(21)14(5)22-15-7-6-12(3)13(4)10-15/h6-11,14H,1-5H3,(H,19,21)/t14-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 317.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 8633747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).