5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole

C11H12N2S — CID 11842472

IUPAC5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(-c2ccc(C)cc2)[nH]n1
InChIInChI=1S/C11H12N2S/c1-8-3-5-9(6-4-8)10-7-11(14-2)13-12-10/h3-7H,1-2H3,(H,12,13)
InChIKeyDJXXOURQINQRBE-UHFFFAOYSA-N
MW204.30 g/mol
LogP3.11
Rot. Bonds2

About 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole

5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole (PubChem CID 11842472) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole
PubChem CID11842472
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(-c2ccc(C)cc2)[nH]n1
InChIInChI=1S/C11H12N2S/c1-8-3-5-9(6-4-8)10-7-11(14-2)13-12-10/h3-7H,1-2H3,(H,12,13)
InChIKeyDJXXOURQINQRBE-UHFFFAOYSA-N
XLogP3.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole (CID 11842472) is 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole is CSc1cc(-c2ccc(C)cc2)[nH]n1.
What is the InChIKey of 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole?
The InChIKey is DJXXOURQINQRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-8-3-5-9(6-4-8)10-7-11(14-2)13-12-10/h3-7H,1-2H3,(H,12,13).
What are the key properties of 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole?
5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole has a molecular weight of 204.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 11842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).