4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole

C12H17N3S — CID 112707186

IUPAC4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole
SMILESCc1ccc(C)n1CCSc1cnn(C)c1
InChIInChI=1S/C12H17N3S/c1-10-4-5-11(2)15(10)6-7-16-12-8-13-14(3)9-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRBMHFWUSDYGUQL-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.63
Rot. Bonds4

About 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole

4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole (PubChem CID 112707186) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole
PubChem CID112707186
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole
SMILESCc1ccc(C)n1CCSc1cnn(C)c1
InChIInChI=1S/C12H17N3S/c1-10-4-5-11(2)15(10)6-7-16-12-8-13-14(3)9-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRBMHFWUSDYGUQL-UHFFFAOYSA-N
XLogP2.63
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole (CID 112707186) is 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole is Cc1ccc(C)n1CCSc1cnn(C)c1.
What is the InChIKey of 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole?
The InChIKey is RBMHFWUSDYGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-4-5-11(2)15(10)6-7-16-12-8-13-14(3)9-12/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole?
4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole has a molecular weight of 235.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole is sourced from PubChem (CID 112707186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).