3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol

C11H20N2S — CID 82700558

IUPAC3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol
SMILESCCc1cc(CC)n(CC(C)CS)n1
InChIInChI=1S/C11H20N2S/c1-4-10-6-11(5-2)13(12-10)7-9(3)8-14/h6,9,14H,4-5,7-8H2,1-3H3
InChIKeySPSJQTGNACGTAG-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.57
Rot. Bonds5

About 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol

3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol (PubChem CID 82700558) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol
PubChem CID82700558
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol
SMILESCCc1cc(CC)n(CC(C)CS)n1
InChIInChI=1S/C11H20N2S/c1-4-10-6-11(5-2)13(12-10)7-9(3)8-14/h6,9,14H,4-5,7-8H2,1-3H3
InChIKeySPSJQTGNACGTAG-UHFFFAOYSA-N
XLogP2.57
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(3,5-diethylpyrazol-1-yl)propan-2-amine
CID 103934891
1-(3,5-diethylpyrazol-1-yl)propan-2-ol
CID 82694148
1-(3,5-diethylpyrazol-1-yl)butan-2-ol
CID 82694356
3-(3,5-diethylpyrazol-1-yl)-2-methylpropanoic acid
CID 82693106
3-(3,5-diethylpyrazol-1-yl)-2-(propan-2-ylamino)propan-1-ol
CID 82700280
3,5-diethyl-1-propylpyrazole
CID 82699697
1-(5-chloro-3-methylpentyl)-3,5-diethylpyrazole
CID 82693006
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
methyl 3-(3,5-diethylpyrazol-1-yl)-2-(methylamino)propanoate
CID 82694733
2-(3,5-diethylpyrazol-1-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 82693699
3-(3,5-diethylpyrazol-1-yl)-2-phenylpropanoic acid
CID 82692790
2-(3,5-diethylpyrazol-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 82698622

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol (CID 82700558) is 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol is CCc1cc(CC)n(CC(C)CS)n1.
What is the InChIKey of 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol?
The InChIKey is SPSJQTGNACGTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-4-10-6-11(5-2)13(12-10)7-9(3)8-14/h6,9,14H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol?
3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol has a molecular weight of 212.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethylpyrazol-1-yl)-2-methylpropane-1-thiol is sourced from PubChem (CID 82700558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).