5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole

C15H20N2S — CID 141055306

IUPAC5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole
SMILESCSc1ccc(Cc2c(C(C)C)n[nH]c2C)cc1
InChIInChI=1S/C15H20N2S/c1-10(2)15-14(11(3)16-17-15)9-12-5-7-13(18-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyIKAWDEHNERNWLP-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.15
Rot. Bonds4

About 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole

5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole (PubChem CID 141055306) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole
PubChem CID141055306
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole
SMILESCSc1ccc(Cc2c(C(C)C)n[nH]c2C)cc1
InChIInChI=1S/C15H20N2S/c1-10(2)15-14(11(3)16-17-15)9-12-5-7-13(18-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyIKAWDEHNERNWLP-UHFFFAOYSA-N
XLogP4.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole?
The IUPAC name of 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole (CID 141055306) is 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole?
The canonical SMILES for 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole is CSc1ccc(Cc2c(C(C)C)n[nH]c2C)cc1.
What is the InChIKey of 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole?
The InChIKey is IKAWDEHNERNWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-10(2)15-14(11(3)16-17-15)9-12-5-7-13(18-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole?
5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole has a molecular weight of 260.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 141055306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).