3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol

C13H25N3O2S — CID 66137994

IUPAC3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
SMILESCOCCNCc1c(C)nn(C)c1SC(C)CCO
InChIInChI=1S/C13H25N3O2S/c1-10(5-7-17)19-13-12(9-14-6-8-18-4)11(2)15-16(13)3/h10,14,17H,5-9H2,1-4H3
InChIKeyUWYFKQPURGTABE-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.33
Rot. Bonds9

About 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol

3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol (PubChem CID 66137994) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
PubChem CID66137994
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
SMILESCOCCNCc1c(C)nn(C)c1SC(C)CCO
InChIInChI=1S/C13H25N3O2S/c1-10(5-7-17)19-13-12(9-14-6-8-18-4)11(2)15-16(13)3/h10,14,17H,5-9H2,1-4H3
InChIKeyUWYFKQPURGTABE-UHFFFAOYSA-N
XLogP1.33
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
CID 55092602
Methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 55238491
N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 55238654
N-[(5-butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
CID 55238656
2-[4-[(2-Methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylethanol
CID 55238682
Methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate
CID 55238867
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 55239058
Methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
CID 55239251
N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 55239269
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 55239437
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 55239623
Methyl 2-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
CID 55240011

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol (CID 66137994) is 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol is COCCNCc1c(C)nn(C)c1SC(C)CCO.
What is the InChIKey of 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol?
The InChIKey is UWYFKQPURGTABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(5-7-17)19-13-12(9-14-6-8-18-4)11(2)15-16(13)3/h10,14,17H,5-9H2,1-4H3.
What are the key properties of 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol?
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol has a molecular weight of 287.43 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 66137994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).