4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole

C12H13BrN2S — CID 701764

IUPAC4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1Sc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2S/c1-8-12(9(2)15(3)14-8)16-11-6-4-10(13)5-7-11/h4-7H,1-3H3
InChIKeyOBAPCALKAKTEGI-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.95
Rot. Bonds2

About 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole

4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole (PubChem CID 701764) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole
PubChem CID701764
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1Sc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2S/c1-8-12(9(2)15(3)14-8)16-11-6-4-10(13)5-7-11/h4-7H,1-3H3
InChIKeyOBAPCALKAKTEGI-UHFFFAOYSA-N
XLogP3.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Bromophenyl)sulfonylmethyl]-1,3,5-trimethylpyrazole
CID 56946062
{4-[(4-bromophenyl)thio]-3,5-dimethyl-1H-pyrazol-1-yl}methanol
CID 1540804
1,3,5-Trimethyl-4-phenylsulfanylpyrazole
CID 121011581
1-Methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole
CID 135064294
3-(Bromomethyl)-4-(4-fluorophenyl)sulfanyl-5-methyl-1-propylpyrazole
CID 60012279
2-[3-(Bromomethyl)-4-(4-fluorophenyl)sulfanyl-5-methylpyrazol-1-yl]ethanamine
CID 69772762
2-[5-(Bromomethyl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethanamine
CID 69772986
2-[4-(4-Fluorophenyl)sulfanyl-3-methyl-5-[(methylidene-lambda3-bromanyl)methyl]pyrazol-1-yl]ethanamine
CID 146837498
1-Methyl-4-phenylsulfanyl-5-prop-2-enylpyrazole
CID 102527153
[1-(4-Bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate
CID 121002271
4-Bromo-5-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
CID 65858581
4-Bromo-5-[(2,5-difluorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
CID 65858773

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole (CID 701764) is 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole?
The InChIKey is OBAPCALKAKTEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8-12(9(2)15(3)14-8)16-11-6-4-10(13)5-7-11/h4-7H,1-3H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole?
4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole has a molecular weight of 297.22 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 701764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).