(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C16H20FN3OS — CID 95777399

IUPAC(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCSc1ccc(NC(=O)[C@@H](C)c2c(C)nn(C)c2C)cc1F
InChIInChI=1S/C16H20FN3OS/c1-9(15-10(2)19-20(4)11(15)3)16(21)18-12-6-7-14(22-5)13(17)8-12/h6-9H,1-5H3,(H,18,21)/t9-/m0/s1
InChIKeyQRJLAUSCBREMLQ-VIFPVBQESA-N
MW321.42 g/mol
LogP3.64
Rot. Bonds4

About (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95777399) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95777399
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCSc1ccc(NC(=O)[C@@H](C)c2c(C)nn(C)c2C)cc1F
InChIInChI=1S/C16H20FN3OS/c1-9(15-10(2)19-20(4)11(15)3)16(21)18-12-6-7-14(22-5)13(17)8-12/h6-9H,1-5H3,(H,18,21)/t9-/m0/s1
InChIKeyQRJLAUSCBREMLQ-VIFPVBQESA-N
XLogP3.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
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2-fluoro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]phenol
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(2S)-N-(5-propan-2-yl-1H-pyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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N-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 127595040
N-[5-methyl-6-(2-methylpiperidin-1-yl)-3-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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2,2,2-trifluoro-N-(3-fluoro-4-methylsulfanylphenyl)acetamide
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(2S)-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95777399) is (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is CSc1ccc(NC(=O)[C@@H](C)c2c(C)nn(C)c2C)cc1F.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is QRJLAUSCBREMLQ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-9(15-10(2)19-20(4)11(15)3)16(21)18-12-6-7-14(22-5)13(17)8-12/h6-9H,1-5H3,(H,18,21)/t9-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 321.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95777399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).