1,3,5-trimethyl-4-phenylsulfanylpyrazole

C12H14N2S — CID 121011581

IUPAC1,3,5-trimethyl-4-phenylsulfanylpyrazole
SMILESCc1nn(C)c(C)c1Sc1ccccc1
InChIInChI=1S/C12H14N2S/c1-9-12(10(2)14(3)13-9)15-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyAKISQSNLMQFROH-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.19
Rot. Bonds2

About 1,3,5-trimethyl-4-phenylsulfanylpyrazole

1,3,5-trimethyl-4-phenylsulfanylpyrazole (PubChem CID 121011581) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 1,3,5-trimethyl-4-phenylsulfanylpyrazole.

Molecular Properties

Compound Name1,3,5-trimethyl-4-phenylsulfanylpyrazole
PubChem CID121011581
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name1,3,5-trimethyl-4-phenylsulfanylpyrazole
SMILESCc1nn(C)c(C)c1Sc1ccccc1
InChIInChI=1S/C12H14N2S/c1-9-12(10(2)14(3)13-9)15-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyAKISQSNLMQFROH-UHFFFAOYSA-N
XLogP3.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)thio]-1,3,5-trimethyl-1H-pyrazole
CID 701764
1,3,5-trimethyl-4-[(phenylsulfonyl)methyl]-1H-pyrazole
CID 1488359
2-(1,3,5-Trimethylpyrazol-4-yl)sulfanylaniline
CID 2302355
3,5-Dimethyl-1-(1-phenylsulfanylethyl)pyrazole
CID 3838666
(E)-2-(4-fluorophenyl)sulfonyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enenitrile
CID 9268471
1,3-Dimethyl-4-nitro-5-phenylsulfanylpyrazole
CID 60314922
(NZ)-N-[1-(2,5-dimethylpyrazol-3-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230149
(NZ)-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230153
(NZ)-N-[2-phenylsulfanyl-1-[1-propyl-3-(trifluoromethyl)pyrazol-5-yl]ethylidene]hydroxylamine
CID 136230167
(NZ)-N-[2-phenylsulfanyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]ethylidene]hydroxylamine
CID 136230168
{4-[(4-bromophenyl)thio]-3,5-dimethyl-1H-pyrazol-1-yl}methanol
CID 1540804
3,5-dimethyl-1-phenyl-4-(phenylthio)-1H-pyrazole
CID 701728

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-4-phenylsulfanylpyrazole?
The IUPAC name of 1,3,5-trimethyl-4-phenylsulfanylpyrazole (CID 121011581) is 1,3,5-trimethyl-4-phenylsulfanylpyrazole.
What is the SMILES notation for 1,3,5-trimethyl-4-phenylsulfanylpyrazole?
The canonical SMILES for 1,3,5-trimethyl-4-phenylsulfanylpyrazole is Cc1nn(C)c(C)c1Sc1ccccc1.
What is the InChIKey of 1,3,5-trimethyl-4-phenylsulfanylpyrazole?
The InChIKey is AKISQSNLMQFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-12(10(2)14(3)13-9)15-11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 1,3,5-trimethyl-4-phenylsulfanylpyrazole?
1,3,5-trimethyl-4-phenylsulfanylpyrazole has a molecular weight of 218.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-4-phenylsulfanylpyrazole is sourced from PubChem (CID 121011581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).