[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate

C11H6Cl3F3N3O2S- — CID 174282954

IUPAC[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
SMILESNc1c(CS(=O)[O-])c(Cl)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7Cl3F3N3O2S/c12-6-1-4(11(15,16)17)2-7(13)8(6)20-10(18)5(3-23(21)22)9(14)19-20/h1-2H,3,18H2,(H,21,22)/p-1
InChIKeyUMNVQBCHUSURQS-UHFFFAOYSA-M
MW407.61 g/mol
LogP3.81
Rot. Bonds3

About [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate

[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate (PubChem CID 174282954) has the molecular formula C11H6Cl3F3N3O2S- and a molecular weight of 407.61 g/mol. Its IUPAC name is [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate.

Molecular Properties

Compound Name[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
PubChem CID174282954
Molecular FormulaC11H6Cl3F3N3O2S-
Molecular Weight407.61 g/mol
Exact Mass405.92
IUPAC Name[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
SMILESNc1c(CS(=O)[O-])c(Cl)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7Cl3F3N3O2S/c12-6-1-4(11(15,16)17)2-7(13)8(6)20-10(18)5(3-23(21)22)9(14)19-20/h1-2H,3,18H2,(H,21,22)/p-1
InChIKeyUMNVQBCHUSURQS-UHFFFAOYSA-M
XLogP3.81
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid
CID 174397420
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
CID 141403667
N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
CID 54431617
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide
CID 135696656
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
CID 150758946
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
CID 22618476

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate?
The IUPAC name of [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate (CID 174282954) is [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate.
What is the SMILES notation for [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate?
The canonical SMILES for [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate is Nc1c(CS(=O)[O-])c(Cl)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate?
The InChIKey is UMNVQBCHUSURQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7Cl3F3N3O2S/c12-6-1-4(11(15,16)17)2-7(13)8(6)20-10(18)5(3-23(21)22)9(14)19-20/h1-2H,3,18H2,(H,21,22)/p-1.
What are the key properties of [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate?
[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate has a molecular weight of 407.61 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate is sourced from PubChem (CID 174282954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).