5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide

C12H10Cl2F3N5O2S — CID 135696656

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide
SMILESCS(=O)c1c(/C(N)=N\O)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H10Cl2F3N5O2S/c1-25(24)9-7(10(18)21-23)20-22(11(9)19)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3,23H,19H2,1H3,(H2,18,21)
InChIKeyDWVDRUFILFFHBN-UHFFFAOYSA-N
MW416.21 g/mol
LogP2.61
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide (PubChem CID 135696656) has the molecular formula C12H10Cl2F3N5O2S and a molecular weight of 416.21 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide
PubChem CID135696656
Molecular FormulaC12H10Cl2F3N5O2S
Molecular Weight416.21 g/mol
Exact Mass414.99
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide
SMILESCS(=O)c1c(/C(N)=N\O)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H10Cl2F3N5O2S/c1-25(24)9-7(10(18)21-23)20-22(11(9)19)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3,23H,19H2,1H3,(H2,18,21)
InChIKeyDWVDRUFILFFHBN-UHFFFAOYSA-N
XLogP2.61
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
CID 54431617
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 70032996
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide
CID 154042357
5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
CID 10298328
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide
CID 70031415
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide
CID 153275835
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate
CID 74012245
1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
CID 10961506
[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
CID 54551100
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
CID 22618398

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide (CID 135696656) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide is CS(=O)c1c(/C(N)=N\O)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide?
The InChIKey is DWVDRUFILFFHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3N5O2S/c1-25(24)9-7(10(18)21-23)20-22(11(9)19)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3,23H,19H2,1H3,(H2,18,21).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide has a molecular weight of 416.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide is sourced from PubChem (CID 135696656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).