3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol

C12H23N3O2S — CID 79671070

IUPAC3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
SMILESCCCNCc1c(C)nn(C)c1SCC(O)CO
InChIInChI=1S/C12H23N3O2S/c1-4-5-13-6-11-9(2)14-15(3)12(11)18-8-10(17)7-16/h10,13,16-17H,4-8H2,1-3H3
InChIKeyFOUWYKPASFEWGP-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.67
Rot. Bonds8

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

3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol (PubChem CID 79671070) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
PubChem CID79671070
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
SMILESCCCNCc1c(C)nn(C)c1SCC(O)CO
InChIInChI=1S/C12H23N3O2S/c1-4-5-13-6-11-9(2)14-15(3)12(11)18-8-10(17)7-16/h10,13,16-17H,4-8H2,1-3H3
InChIKeyFOUWYKPASFEWGP-UHFFFAOYSA-N
XLogP0.67
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol (CID 79671070) is 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol is CCCNCc1c(C)nn(C)c1SCC(O)CO.
What is the InChIKey of 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol?
The InChIKey is FOUWYKPASFEWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-4-5-13-6-11-9(2)14-15(3)12(11)18-8-10(17)7-16/h10,13,16-17H,4-8H2,1-3H3.
What are the key properties of 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol?
3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol has a molecular weight of 273.40 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79671070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).