3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole

C12H14N2S — CID 746386

IUPAC3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole
SMILESCc1ccc(Sc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C12H14N2S/c1-8-4-6-11(7-5-8)15-12-9(2)13-14-10(12)3/h4-7H,1-3H3,(H,13,14)
InChIKeyRVMKFXZYJZRTGS-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.49
Rot. Bonds2

About 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole

3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole (PubChem CID 746386) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole
PubChem CID746386
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole
SMILESCc1ccc(Sc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C12H14N2S/c1-8-4-6-11(7-5-8)15-12-9(2)13-14-10(12)3/h4-7H,1-3H3,(H,13,14)
InChIKeyRVMKFXZYJZRTGS-UHFFFAOYSA-N
XLogP3.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
CID 703197
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4-Benzyl-3,5-dimethyl-1H-pyrazole
CID 573277
4-[(benzenesulfonyl)methyl]-3,5-dimethyl-1H-pyrazole
CID 1486442
3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
CID 70753911
3-methylsulfanyl-5-phenyl-1H-pyrazole
CID 4292763
5-(4-Methylphenyl)-3-(methylthio)-1H-pyrazole
CID 11842472
3,5-Dimethyl-4-phenylsulfanyl-1H-pyrazole
CID 703428
3-methyl-5-phenyl-4-(phenylthio)-1H-pyrazole
CID 2062407
3-methylsulfanyl-5-phenyl-4-phenylsulfanyl-2H-pyrazole
CID 13724900
4-(4-methylphenyl)sulfanyl-3-methylsulfanyl-5-phenyl-1H-pyrazole
CID 13724901
4-(3-methylphenyl)sulfanyl-3-methylsulfanyl-5-phenyl-1H-pyrazole
CID 13724902

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole (CID 746386) is 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole is Cc1ccc(Sc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole?
The InChIKey is RVMKFXZYJZRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-4-6-11(7-5-8)15-12-9(2)13-14-10(12)3/h4-7H,1-3H3,(H,13,14).
What are the key properties of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole?
3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole has a molecular weight of 218.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole is sourced from PubChem (CID 746386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).