(2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide

C15H19N3O3S — CID 97319226

IUPAC(2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide
SMILESCc1ccccc1-c1cc(NC(=O)[C@H](C)CS(C)(=O)=O)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-10-6-4-5-7-12(10)13-8-14(18-17-13)16-15(19)11(2)9-22(3,20)21/h4-8,11H,9H2,1-3H3,(H2,16,17,18,19)/t11-/m1/s1
InChIKeyIOMKWVPARLFTIE-LLVKDONJSA-N
MW321.40 g/mol
LogP2.00
Rot. Bonds5

About (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide

(2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide (PubChem CID 97319226) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide
PubChem CID97319226
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide
SMILESCc1ccccc1-c1cc(NC(=O)[C@H](C)CS(C)(=O)=O)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-10-6-4-5-7-12(10)13-8-14(18-17-13)16-15(19)11(2)9-22(3,20)21/h4-8,11H,9H2,1-3H3,(H2,16,17,18,19)/t11-/m1/s1
InChIKeyIOMKWVPARLFTIE-LLVKDONJSA-N
XLogP2.00
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide (CID 97319226) is (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide is Cc1ccccc1-c1cc(NC(=O)[C@H](C)CS(C)(=O)=O)n[nH]1.
What is the InChIKey of (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is IOMKWVPARLFTIE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10-6-4-5-7-12(10)13-8-14(18-17-13)16-15(19)11(2)9-22(3,20)21/h4-8,11H,9H2,1-3H3,(H2,16,17,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide?
(2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 321.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 97319226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).