ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate

C13H23N3O2S — CID 63808561

IUPACethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
SMILESCCCNCc1c(C)nn(C)c1SCC(=O)OCC
InChIInChI=1S/C13H23N3O2S/c1-5-7-14-8-11-10(3)15-16(4)13(11)19-9-12(17)18-6-2/h14H,5-9H2,1-4H3
InChIKeyMDFYKYKAQNUZTI-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.88
Rot. Bonds8

About ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate

ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate (PubChem CID 63808561) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
PubChem CID63808561
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
SMILESCCCNCc1c(C)nn(C)c1SCC(=O)OCC
InChIInChI=1S/C13H23N3O2S/c1-5-7-14-8-11-10(3)15-16(4)13(11)19-9-12(17)18-6-2/h14H,5-9H2,1-4H3
InChIKeyMDFYKYKAQNUZTI-UHFFFAOYSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
CID 79671070
N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
CID 107761889
methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 55238491
N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 63804706
ethyl 2-(4-amino-3-methyl-1-propylpyrazol-5-yl)sulfanylacetate
CID 66029241
N-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63807556
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
2-[[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-methylamino]-N,N-dimethylacetamide
CID 43375197
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
1-(5-butylsulfanyl-1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 63809428
methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 63809082
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate (CID 63808561) is ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate is CCCNCc1c(C)nn(C)c1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate?
The InChIKey is MDFYKYKAQNUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-7-14-8-11-10(3)15-16(4)13(11)19-9-12(17)18-6-2/h14H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate?
ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate has a molecular weight of 285.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 63808561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).