2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid

C13H21N3O2S — CID 62403424

IUPAC2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
SMILESCc1cc(SCCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C13H21N3O2S/c1-9-8-11(16(3)15-9)19-7-6-13(2,12(17)18)14-10-4-5-10/h8,10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyBEOYCHSXWPQUQN-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.81
Rot. Bonds7

About 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid

2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid (PubChem CID 62403424) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
PubChem CID62403424
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
SMILESCc1cc(SCCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C13H21N3O2S/c1-9-8-11(16(3)15-9)19-7-6-13(2,12(17)18)14-10-4-5-10/h8,10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyBEOYCHSXWPQUQN-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid (CID 62403424) is 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid is Cc1cc(SCCC(C)(NC2CC2)C(=O)O)n(C)n1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
The InChIKey is BEOYCHSXWPQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-8-11(16(3)15-9)19-7-6-13(2,12(17)18)14-10-4-5-10/h8,10,14H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid has a molecular weight of 283.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 62403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).