2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid

C15H12ClF4N3O7S — CID 174410582

IUPAC2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid
SMILESCn1nc(-c2cc(CC(=O)OCCS(=O)(=O)O)c([N+](=O)[O-])cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H12ClF4N3O7S/c1-22-14(15(18,19)20)12(16)13(21-22)8-4-7(10(23(25)26)6-9(8)17)5-11(24)30-2-3-31(27,28)29/h4,6H,2-3,5H2,1H3,(H,27,28,29)
InChIKeyQXQJBCAFQRBLNT-UHFFFAOYSA-N
MW489.79 g/mol
LogP2.78
Rot. Bonds7

About 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid

2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid (PubChem CID 174410582) has the molecular formula C15H12ClF4N3O7S and a molecular weight of 489.79 g/mol. Its IUPAC name is 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid
PubChem CID174410582
Molecular FormulaC15H12ClF4N3O7S
Molecular Weight489.79 g/mol
Exact Mass489.00
IUPAC Name2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid
SMILESCn1nc(-c2cc(CC(=O)OCCS(=O)(=O)O)c([N+](=O)[O-])cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H12ClF4N3O7S/c1-22-14(15(18,19)20)12(16)13(21-22)8-4-7(10(23(25)26)6-9(8)17)5-11(24)30-2-3-31(27,28)29/h4,6H,2-3,5H2,1H3,(H,27,28,29)
InChIKeyQXQJBCAFQRBLNT-UHFFFAOYSA-N
XLogP2.78
TPSA141.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 152641447
[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
CID 45104046
4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 22400702
4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole
CID 15672162
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
CID 150940560
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid
CID 70375033
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium
CID 173260689
propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 3083545
2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid
CID 88616352
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid (CID 174410582) is 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid is Cn1nc(-c2cc(CC(=O)OCCS(=O)(=O)O)c([N+](=O)[O-])cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid?
The InChIKey is QXQJBCAFQRBLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N3O7S/c1-22-14(15(18,19)20)12(16)13(21-22)8-4-7(10(23(25)26)6-9(8)17)5-11(24)30-2-3-31(27,28)29/h4,6H,2-3,5H2,1H3,(H,27,28,29).
What are the key properties of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid?
2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid has a molecular weight of 489.79 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 174410582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).