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

C18H17ClN2S — CID 3697763

IUPAC5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole
SMILESCc1ccc(SCc2c(-c3ccccc3)nn(C)c2Cl)cc1
InChIInChI=1S/C18H17ClN2S/c1-13-8-10-15(11-9-13)22-12-16-17(20-21(2)18(16)19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyWALRMGPWMJPYTE-UHFFFAOYSA-N
MW328.87 g/mol
LogP5.34
Rot. Bonds4

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

5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole (PubChem CID 3697763) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole.

Molecular Properties

Compound Name5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole
PubChem CID3697763
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole
SMILESCc1ccc(SCc2c(-c3ccccc3)nn(C)c2Cl)cc1
InChIInChI=1S/C18H17ClN2S/c1-13-8-10-15(11-9-13)22-12-16-17(20-21(2)18(16)19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyWALRMGPWMJPYTE-UHFFFAOYSA-N
XLogP5.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.87
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl phenyl sulfide
CID 3446421
5-[(3-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
CID 1475520
1-methyl-5-[(4-methylphenyl)sulfanyl]-3-phenyl-1H-pyrazole-4-carbonitrile
CID 1475518
(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 2-chlorophenyl sulfide
CID 3850074
(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 3-chlorophenyl sulfide
CID 4262201
(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole
CID 12532298
(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole
CID 12532301
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925
3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole
CID 52945056
3-(4-chlorophenyl)-1-[(E)-1-(4-chlorophenyl)-2-(p-tolylsulfanyl)vinyl]-4-(p-tolylsulfanyl)pyrazole
CID 52947356
(NZ)-N-[1-(1-methyl-3-phenylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230152
1H-Pyrazole-4-carbonitrile, 3-(4-chlorophenyl)-1-methyl-5-(methylthio)-
CID 621914

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole?
The IUPAC name of 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole (CID 3697763) is 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole.
What is the SMILES notation for 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole?
The canonical SMILES for 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole is Cc1ccc(SCc2c(-c3ccccc3)nn(C)c2Cl)cc1.
What is the InChIKey of 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole?
The InChIKey is WALRMGPWMJPYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-13-8-10-15(11-9-13)22-12-16-17(20-21(2)18(16)19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole?
5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole has a molecular weight of 328.87 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]-3-phenylpyrazole is sourced from PubChem (CID 3697763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).