1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol

C17H28N4OS2 — CID 15763415

IUPAC1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol
SMILESCc1cc(C)n(CCSCC(O)CSCCn2nc(C)cc2C)n1
InChIInChI=1S/C17H28N4OS2/c1-13-9-15(3)20(18-13)5-7-23-11-17(22)12-24-8-6-21-16(4)10-14(2)19-21/h9-10,17,22H,5-8,11-12H2,1-4H3
InChIKeyBOSMKBLXSQTHBP-UHFFFAOYSA-N
MW368.57 g/mol
LogP2.84
Rot. Bonds10

About 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol

1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol (PubChem CID 15763415) has the molecular formula C17H28N4OS2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol
PubChem CID15763415
Molecular FormulaC17H28N4OS2
Molecular Weight368.57 g/mol
Exact Mass368.17
IUPAC Name1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol
SMILESCc1cc(C)n(CCSCC(O)CSCCn2nc(C)cc2C)n1
InChIInChI=1S/C17H28N4OS2/c1-13-9-15(3)20(18-13)5-7-23-11-17(22)12-24-8-6-21-16(4)10-14(2)19-21/h9-10,17,22H,5-8,11-12H2,1-4H3
InChIKeyBOSMKBLXSQTHBP-UHFFFAOYSA-N
XLogP2.84
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol
CID 12074287
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propane-1,2-diol
CID 115569666
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]hydroxylamine
CID 122626197
1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole
CID 57143513
1-ethyl-3,5-dimethylpyrazole
CID 565993
1-(3,5-dimethylpyrazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 63988452
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562628
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxypropyl)propanamide
CID 43418241
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
CID 63810790

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol?
The IUPAC name of 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol (CID 15763415) is 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol is Cc1cc(C)n(CCSCC(O)CSCCn2nc(C)cc2C)n1.
What is the InChIKey of 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol?
The InChIKey is BOSMKBLXSQTHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS2/c1-13-9-15(3)20(18-13)5-7-23-11-17(22)12-24-8-6-21-16(4)10-14(2)19-21/h9-10,17,22H,5-8,11-12H2,1-4H3.
What are the key properties of 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol?
1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol has a molecular weight of 368.57 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 15763415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).