2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid

C13H9Cl3F2N2O2S — CID 151453287

IUPAC2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid
SMILESCn1nc(-c2cc(CC(=O)S)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C13H9Cl3F2N2O2S/c1-20-12(22-13(17)18)10(16)11(19-20)6-2-5(3-9(21)23)7(14)4-8(6)15/h2,4,13H,3H2,1H3,(H,21,23)
InChIKeyPGXXSLBDPKHDBN-UHFFFAOYSA-N
MW401.65 g/mol
LogP4.65
Rot. Bonds5

About 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid

2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid (PubChem CID 151453287) has the molecular formula C13H9Cl3F2N2O2S and a molecular weight of 401.65 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid
PubChem CID151453287
Molecular FormulaC13H9Cl3F2N2O2S
Molecular Weight401.65 g/mol
Exact Mass399.94
IUPAC Name2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid
SMILESCn1nc(-c2cc(CC(=O)S)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C13H9Cl3F2N2O2S/c1-20-12(22-13(17)18)10(16)11(19-20)6-2-5(3-9(21)23)7(14)4-8(6)15/h2,4,13H,3H2,1H3,(H,21,23)
InChIKeyPGXXSLBDPKHDBN-UHFFFAOYSA-N
XLogP4.65
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
CID 15346389
2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 152757147
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
CID 15672172
3-chloro-4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenol
CID 137317051
ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 57065413
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-N-(methylsulfamoyl)aniline
CID 15672100
1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid
CID 173313258
[1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane
CID 59933051
2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]-N-methoxybenzamide
CID 21254039
5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
CID 11257693
N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine
CID 139754448
4-chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid?
The IUPAC name of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid (CID 151453287) is 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid?
The canonical SMILES for 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid is Cn1nc(-c2cc(CC(=O)S)c(Cl)cc2Cl)c(Cl)c1OC(F)F.
What is the InChIKey of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid?
The InChIKey is PGXXSLBDPKHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3F2N2O2S/c1-20-12(22-13(17)18)10(16)11(19-20)6-2-5(3-9(21)23)7(14)4-8(6)15/h2,4,13H,3H2,1H3,(H,21,23).
What are the key properties of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid?
2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid has a molecular weight of 401.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid is sourced from PubChem (CID 151453287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).