methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate

C12H19N3O2S — CID 62402358

IUPACmethyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1cc(C)nn1C)NC1CC1
InChIInChI=1S/C12H19N3O2S/c1-8-6-11(15(2)14-8)18-7-10(12(16)17-3)13-9-4-5-9/h6,9-10,13H,4-5,7H2,1-3H3
InChIKeyKHGPCRMDTPTARR-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.11
Rot. Bonds6

About methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate

methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate (PubChem CID 62402358) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate
PubChem CID62402358
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1cc(C)nn1C)NC1CC1
InChIInChI=1S/C12H19N3O2S/c1-8-6-11(15(2)14-8)18-7-10(12(16)17-3)13-9-4-5-9/h6,9-10,13H,4-5,7H2,1-3H3
InChIKeyKHGPCRMDTPTARR-UHFFFAOYSA-N
XLogP1.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpropanamide
CID 55071061
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanamide
CID 55071062
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate (CID 62402358) is methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate is COC(=O)C(CSc1cc(C)nn1C)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate?
The InChIKey is KHGPCRMDTPTARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-6-11(15(2)14-8)18-7-10(12(16)17-3)13-9-4-5-9/h6,9-10,13H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate?
methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate has a molecular weight of 269.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate is sourced from PubChem (CID 62402358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).