2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid

C11H17N3O2S — CID 55071112

IUPAC2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
SMILESCc1cc(SCC(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C11H17N3O2S/c1-7-5-10(14(2)13-7)17-6-9(11(15)16)12-8-3-4-8/h5,8-9,12H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyXSGDCGXJZQNSKW-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.03
Rot. Bonds6

About 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid

2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid (PubChem CID 55071112) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
PubChem CID55071112
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
SMILESCc1cc(SCC(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C11H17N3O2S/c1-7-5-10(14(2)13-7)17-6-9(11(15)16)12-8-3-4-8/h5,8-9,12H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyXSGDCGXJZQNSKW-UHFFFAOYSA-N
XLogP1.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 55127431
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CID 62891576
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CID 62891748
CID 62891748
CID 55070496
CID 55070496
CID 55070497
CID 55070497
CID 55070498
CID 55070498
CID 55070541
CID 55070541
CID 55071061
CID 55071061
CID 55071062
CID 55071062
CID 55071110
CID 55071110
CID 55071159
CID 55071159
CID 55071160
CID 55071160

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid (CID 55071112) is 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid is Cc1cc(SCC(NC2CC2)C(=O)O)n(C)n1.
What is the InChIKey of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid?
The InChIKey is XSGDCGXJZQNSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-5-10(14(2)13-7)17-6-9(11(15)16)12-8-3-4-8/h5,8-9,12H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid?
2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 55071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).