N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

C13H23N3O2S — CID 70731391

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9(2)11-7-12(16(3)15-11)13(18)14-10(8-17)5-6-19-4/h7,9-10,17H,5-6,8H2,1-4H3,(H,14,18)/t10-/m0/s1
InChIKeyGHSAJIWVCGSWRT-JTQLQIEISA-N
MW285.41 g/mol
LogP1.39
Rot. Bonds7

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 70731391) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID70731391
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9(2)11-7-12(16(3)15-11)13(18)14-10(8-17)5-6-19-4/h7,9-10,17H,5-6,8H2,1-4H3,(H,14,18)/t10-/m0/s1
InChIKeyGHSAJIWVCGSWRT-JTQLQIEISA-N
XLogP1.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (CID 70731391) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is CSCC[C@@H](CO)NC(=O)c1cc(C(C)C)nn1C.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is GHSAJIWVCGSWRT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)11-7-12(16(3)15-11)13(18)14-10(8-17)5-6-19-4/h7,9-10,17H,5-6,8H2,1-4H3,(H,14,18)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 70731391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).