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

C12H19N3O2S — CID 55145523

IUPAC2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid
SMILESCc1cc(SCCC(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O2S/c1-8-7-11(15(2)14-8)18-6-5-10(12(16)17)13-9-3-4-9/h7,9-10,13H,3-6H2,1-2H3,(H,16,17)
InChIKeyVBTUBFAQIBBWLE-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.42
Rot. Bonds7

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

2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid (PubChem CID 55145523) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid
PubChem CID55145523
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid
SMILESCc1cc(SCCC(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O2S/c1-8-7-11(15(2)14-8)18-6-5-10(12(16)17)13-9-3-4-9/h7,9-10,13H,3-6H2,1-2H3,(H,16,17)
InChIKeyVBTUBFAQIBBWLE-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid
CID 55181678
Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
CID 55070496
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
CID 55070497
2-(Cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanamide
CID 55070498
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
CID 55070541
4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoic acid
CID 55071110
Methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 55071111
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
CID 55071112
Methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
CID 55071159
Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
CID 55071160
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 55071161
5-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 55071207

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid (CID 55145523) is 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid is Cc1cc(SCCC(NC2CC2)C(=O)O)n(C)n1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid?
The InChIKey is VBTUBFAQIBBWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-7-11(15(2)14-8)18-6-5-10(12(16)17)13-9-3-4-9/h7,9-10,13H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid?
2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.42, 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)sulfanylbutanoic acid is sourced from PubChem (CID 55145523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).