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

C12H19N3O2S — CID 55070541

IUPAC2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCc1cc(SCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O2S/c1-8-6-10(15(3)14-8)18-7-12(2,11(16)17)13-9-4-5-9/h6,9,13H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyFTWVYDPVCLOFPN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.42
Rot. Bonds6

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

2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 55070541) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
PubChem CID55070541
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCc1cc(SCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O2S/c1-8-6-10(15(3)14-8)18-7-12(2,11(16)17)13-9-4-5-9/h6,9,13H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyFTWVYDPVCLOFPN-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid (CID 55070541) is 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid is Cc1cc(SCC(C)(NC2CC2)C(=O)O)n(C)n1.
What is the InChIKey of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is FTWVYDPVCLOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-6-10(15(3)14-8)18-7-12(2,11(16)17)13-9-4-5-9/h6,9,13H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid?
2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.42, 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)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 55070541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).