5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol

C11H7ClF3N3O3S — CID 150940560

IUPAC5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(S)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O3S/c1-17-9(11(13,14)15)8(12)10(16-17)21-5-2-3-6(18(19)20)7(22)4-5/h2-4,22H,1H3
InChIKeyLHYKVADTJQBBLX-UHFFFAOYSA-N
MW353.71 g/mol
LogP4.08
Rot. Bonds3

About 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol

5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol (PubChem CID 150940560) has the molecular formula C11H7ClF3N3O3S and a molecular weight of 353.71 g/mol. Its IUPAC name is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol.

Molecular Properties

Compound Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
PubChem CID150940560
Molecular FormulaC11H7ClF3N3O3S
Molecular Weight353.71 g/mol
Exact Mass352.98
IUPAC Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(S)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O3S/c1-17-9(11(13,14)15)8(12)10(16-17)21-5-2-3-6(18(19)20)7(22)4-5/h2-4,22H,1H3
InChIKeyLHYKVADTJQBBLX-UHFFFAOYSA-N
XLogP4.08
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.71
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid
CID 70375033
2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid
CID 88616352
3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
CID 19775930
4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
CID 22159816
4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 152641447
2-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]propan-1-ol
CID 19775925
6-chloro-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
CID 61057396
4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole
CID 22159839
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
CID 58153380
3-(4-iodophenoxy)-1-methyl-4-nitropyrazole
CID 103079501

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol?
The IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol (CID 150940560) is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol.
What is the SMILES notation for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol?
The canonical SMILES for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol is Cn1nc(Oc2ccc([N+](=O)[O-])c(S)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol?
The InChIKey is LHYKVADTJQBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O3S/c1-17-9(11(13,14)15)8(12)10(16-17)21-5-2-3-6(18(19)20)7(22)4-5/h2-4,22H,1H3.
What are the key properties of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol?
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol has a molecular weight of 353.71 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol is sourced from PubChem (CID 150940560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).