4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid

C13H23N3O2S — CID 62403422

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1cc(C)nn1C)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-5-7-14-13(3,12(17)18)6-8-19-11-9-10(2)15-16(11)4/h9,14H,5-8H2,1-4H3,(H,17,18)
InChIKeyJYKWVKNZVPBTHC-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.05
Rot. Bonds8

About 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid (PubChem CID 62403422) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
PubChem CID62403422
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1cc(C)nn1C)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-5-7-14-13(3,12(17)18)6-8-19-11-9-10(2)15-16(11)4/h9,14H,5-8H2,1-4H3,(H,17,18)
InChIKeyJYKWVKNZVPBTHC-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid (CID 62403422) is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid is CCCNC(C)(CCSc1cc(C)nn1C)C(=O)O.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
The InChIKey is JYKWVKNZVPBTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-7-14-13(3,12(17)18)6-8-19-11-9-10(2)15-16(11)4/h9,14H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 62403422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).