4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole

C14H16BrClN2S — CID 114791433

IUPAC4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CSCc2ccc(Cl)cc2)c1Br
InChIInChI=1S/C14H16BrClN2S/c1-3-12-14(15)13(18(2)17-12)9-19-8-10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyOCDRZVHTDCEZPP-UHFFFAOYSA-N
MW359.72 g/mol
LogP4.83
Rot. Bonds5

About 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole

4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole (PubChem CID 114791433) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole
PubChem CID114791433
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC Name4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CSCc2ccc(Cl)cc2)c1Br
InChIInChI=1S/C14H16BrClN2S/c1-3-12-14(15)13(18(2)17-12)9-19-8-10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyOCDRZVHTDCEZPP-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
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4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
CID 66047702
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
CID 79829816
(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid
CID 107774620
2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941
1-(3-bromo-5-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 107946095
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine
CID 115996374
4-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 79406350
4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66036122
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole (CID 114791433) is 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CSCc2ccc(Cl)cc2)c1Br.
What is the InChIKey of 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole?
The InChIKey is OCDRZVHTDCEZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-3-12-14(15)13(18(2)17-12)9-19-8-10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole has a molecular weight of 359.72 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 114791433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).