(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine

C13H10Cl2F3N3O3S — CID 135696630

IUPAC(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine
SMILESCc1c(S(C)(=O)=O)c(/C=N/O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10Cl2F3N3O3S/c1-6-12(25(2,23)24)10(5-19-22)20-21(6)11-8(14)3-7(4-9(11)15)13(16,17)18/h3-5,22H,1-2H3/b19-5+
InChIKeyGBSDTGATUBNQTH-PTXOJBNSSA-N
MW416.21 g/mol
LogP3.72
Rot. Bonds3

About (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine

(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine (PubChem CID 135696630) has the molecular formula C13H10Cl2F3N3O3S and a molecular weight of 416.21 g/mol. Its IUPAC name is (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine
PubChem CID135696630
Molecular FormulaC13H10Cl2F3N3O3S
Molecular Weight416.21 g/mol
Exact Mass414.98
IUPAC Name(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine
SMILESCc1c(S(C)(=O)=O)c(/C=N/O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10Cl2F3N3O3S/c1-6-12(25(2,23)24)10(5-19-22)20-21(6)11-8(14)3-7(4-9(11)15)13(16,17)18/h3-5,22H,1-2H3/b19-5+
InChIKeyGBSDTGATUBNQTH-PTXOJBNSSA-N
XLogP3.72
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
CID 22618398
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine
CID 154110999
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pyrazol-5-amine
CID 22461200
(NZ)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
CID 136676474
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 22618401
[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
CID 18005466
[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
CID 54069500
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
CID 150758946
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 22618556
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
CID 18914399

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine (CID 135696630) is (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine is Cc1c(S(C)(=O)=O)c(/C=N/O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine?
The InChIKey is GBSDTGATUBNQTH-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3O3S/c1-6-12(25(2,23)24)10(5-19-22)20-21(6)11-8(14)3-7(4-9(11)15)13(16,17)18/h3-5,22H,1-2H3/b19-5+.
What are the key properties of (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine has a molecular weight of 416.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135696630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).