3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole

C8H14N2S — CID 150780656

IUPAC3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole
SMILESCCSCc1nn(C)cc1C
InChIInChI=1S/C8H14N2S/c1-4-11-6-8-7(2)5-10(3)9-8/h5H,4,6H2,1-3H3
InChIKeyKBULRRLJSMHTNH-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.98
Rot. Bonds3

About 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole

3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole (PubChem CID 150780656) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole
PubChem CID150780656
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole
SMILESCCSCc1nn(C)cc1C
InChIInChI=1S/C8H14N2S/c1-4-11-6-8-7(2)5-10(3)9-8/h5H,4,6H2,1-3H3
InChIKeyKBULRRLJSMHTNH-UHFFFAOYSA-N
XLogP1.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(NE)-N-[(5-methyl-1-propylpyrazol-4-yl)methylidene]hydroxylamine
CID 6886586
(1,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 818472
1,3-dimethyl-1H-pyrazole-4-carbaldehyde oxime
CID 9568655
(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylamine
CID 578961
1-Ethyl-3-methyl-1H-pyrazole-4-carbaldehyde oxime
CID 6885154
((1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 7175814
(1,3-dimethyl-1H-pyrazol-4-yl)methanamine
CID 1257622
(1-Ethyl-3-methyl-1H-pyrazol-4-ylmethyl)-methyl-amine
CID 6487607
1,3,4-Trimethylpyrazole
CID 2733984
1,4,5-Trimethylpyrazole
CID 12115801
[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 23005613
(1-butyl-3-methyl-1H-pyrazol-4-yl)methanamine
CID 64450213

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole?
The IUPAC name of 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole (CID 150780656) is 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole?
The canonical SMILES for 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole is CCSCc1nn(C)cc1C.
What is the InChIKey of 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole?
The InChIKey is KBULRRLJSMHTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-4-11-6-8-7(2)5-10(3)9-8/h5H,4,6H2,1-3H3.
What are the key properties of 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole?
3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole has a molecular weight of 170.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-1,4-dimethylpyrazole is sourced from PubChem (CID 150780656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).