5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole

C17H14Cl2N2S — CID 4262201

IUPAC5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole
SMILESCn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl
InChIInChI=1S/C17H14Cl2N2S/c1-21-17(19)15(11-22-14-9-5-8-13(18)10-14)16(20-21)12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyWQYNNMCZNHWKPY-UHFFFAOYSA-N
MW349.29 g/mol
LogP5.69
Rot. Bonds4

About 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole

5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole (PubChem CID 4262201) has the molecular formula C17H14Cl2N2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole
PubChem CID4262201
Molecular FormulaC17H14Cl2N2S
Molecular Weight349.29 g/mol
Exact Mass348.03
IUPAC Name5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole
SMILESCn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl
InChIInChI=1S/C17H14Cl2N2S/c1-21-17(19)15(11-22-14-9-5-8-13(18)10-14)16(20-21)12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyWQYNNMCZNHWKPY-UHFFFAOYSA-N
XLogP5.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole?
The IUPAC name of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole (CID 4262201) is 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole.
What is the SMILES notation for 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole?
The canonical SMILES for 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole is Cn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl.
What is the InChIKey of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole?
The InChIKey is WQYNNMCZNHWKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2S/c1-21-17(19)15(11-22-14-9-5-8-13(18)10-14)16(20-21)12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole?
5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1-methyl-3-phenylpyrazole has a molecular weight of 349.29 g/mol, XLogP of 5.69, 4 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-methyl-3-phenylpyrazole is sourced from PubChem (CID 4262201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).