(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide

C16H20FN3OS — CID 2540976

IUPAC(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide
SMILESCC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1ccccc1F
InChIInChI=1S/C16H20FN3OS/c1-4-11(2)20-15(9-10-18-20)19-16(21)12(3)22-14-8-6-5-7-13(14)17/h5-12H,4H2,1-3H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyODWDGFSQXALBDS-RYUDHWBXSA-N
MW321.42 g/mol
LogP4.11
Rot. Bonds6

About (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 2540976) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide
PubChem CID2540976
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide
SMILESCC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1ccccc1F
InChIInChI=1S/C16H20FN3OS/c1-4-11(2)20-15(9-10-18-20)19-16(21)12(3)22-14-8-6-5-7-13(14)17/h5-12H,4H2,1-3H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyODWDGFSQXALBDS-RYUDHWBXSA-N
XLogP4.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide
CID 7989670
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9364426
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837023
(2S)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837022
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690262
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8868881
N-(2-butan-2-ylpyrazol-3-yl)-2-methoxypropanamide
CID 87023937
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7994157
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7553492
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7815912
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168560
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25351950

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide (CID 2540976) is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide is CC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1ccccc1F.
What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is ODWDGFSQXALBDS-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-4-11(2)20-15(9-10-18-20)19-16(21)12(3)22-14-8-6-5-7-13(14)17/h5-12H,4H2,1-3H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide?
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 321.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 2540976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).