4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole

C18H15BrCl2N2S2 — CID 3842379

IUPAC4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole
SMILESCn1nc(CSc2ccc(Cl)cc2)c(CSc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C18H15BrCl2N2S2/c1-23-18(21)16(10-24-14-6-2-12(19)3-7-14)17(22-23)11-25-15-8-4-13(20)5-9-15/h2-9H,10-11H2,1H3
InChIKeyPWHSXVGBBIXVCX-UHFFFAOYSA-N
MW474.28 g/mol
LogP7.07
Rot. Bonds6

About 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole

4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole (PubChem CID 3842379) has the molecular formula C18H15BrCl2N2S2 and a molecular weight of 474.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole
PubChem CID3842379
Molecular FormulaC18H15BrCl2N2S2
Molecular Weight474.28 g/mol
Exact Mass471.92
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole
SMILESCn1nc(CSc2ccc(Cl)cc2)c(CSc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C18H15BrCl2N2S2/c1-23-18(21)16(10-24-14-6-2-12(19)3-7-14)17(22-23)11-25-15-8-4-13(20)5-9-15/h2-9H,10-11H2,1H3
InChIKeyPWHSXVGBBIXVCX-UHFFFAOYSA-N
XLogP7.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.28
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole (CID 3842379) is 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole is Cn1nc(CSc2ccc(Cl)cc2)c(CSc2ccc(Br)cc2)c1Cl.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole?
The InChIKey is PWHSXVGBBIXVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2S2/c1-23-18(21)16(10-24-14-6-2-12(19)3-7-14)17(22-23)11-25-15-8-4-13(20)5-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole?
4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole has a molecular weight of 474.28 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole is sourced from PubChem (CID 3842379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).