5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole

C12H12Cl2N2S — CID 55101798

IUPAC5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1CSc1cccc(Cl)c1
InChIInChI=1S/C12H12Cl2N2S/c1-8-11(12(14)16(2)15-8)7-17-10-5-3-4-9(13)6-10/h3-6H,7H2,1-2H3
InChIKeyNDAICPPPYSXCDK-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.33
Rot. Bonds3

About 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole

5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole (PubChem CID 55101798) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
PubChem CID55101798
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.22 g/mol
Exact Mass286.01
IUPAC Name5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1CSc1cccc(Cl)c1
InChIInChI=1S/C12H12Cl2N2S/c1-8-11(12(14)16(2)15-8)7-17-10-5-3-4-9(13)6-10/h3-6H,7H2,1-2H3
InChIKeyNDAICPPPYSXCDK-UHFFFAOYSA-N
XLogP4.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
CID 64929349
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 66146822
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one
CID 70829874
5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
CID 60796876
4-[(2,5-dichlorophenyl)sulfanylmethyl]-N,1,3-trimethylpyrazol-5-amine
CID 55044896
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241539
2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 66146663
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
CID 60733316
4-[(4-bromophenyl)sulfanylmethyl]-5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1-methylpyrazole
CID 3842379
2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475713
3-chloro-6-[(3-chlorophenyl)sulfanylmethyl]pyridazine
CID 104514370

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole (CID 55101798) is 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1CSc1cccc(Cl)c1.
What is the InChIKey of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole?
The InChIKey is NDAICPPPYSXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2S/c1-8-11(12(14)16(2)15-8)7-17-10-5-3-4-9(13)6-10/h3-6H,7H2,1-2H3.
What are the key properties of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole?
5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole has a molecular weight of 287.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 55101798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).