2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid

C13H8ClF4N3O5 — CID 19436754

IUPAC2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid
SMILESCn1nc(-c2cc([N+](=O)[O-])c(OCC(=O)O)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O5/c1-20-12(13(16,17)18)10(14)11(19-20)5-2-7(21(24)25)8(3-6(5)15)26-4-9(22)23/h2-3H,4H2,1H3,(H,22,23)
InChIKeySVSQOMCAOCKCPW-UHFFFAOYSA-N
MW397.67 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid

2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid (PubChem CID 19436754) has the molecular formula C13H8ClF4N3O5 and a molecular weight of 397.67 g/mol. Its IUPAC name is 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid
PubChem CID19436754
Molecular FormulaC13H8ClF4N3O5
Molecular Weight397.67 g/mol
Exact Mass397.01
IUPAC Name2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid
SMILESCn1nc(-c2cc([N+](=O)[O-])c(OCC(=O)O)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O5/c1-20-12(13(16,17)18)10(14)11(19-20)5-2-7(21(24)25)8(3-6(5)15)26-4-9(22)23/h2-3H,4H2,1H3,(H,22,23)
InChIKeySVSQOMCAOCKCPW-UHFFFAOYSA-N
XLogP3.27
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.67
LogP ≤ 53.27
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'}

Analyze 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
(4-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-fluoro-2-nitrophenoxy)acetic acid, butyl ester
CID 15278575
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetic acid
CID 19436757
(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
CID 23514951
[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenyl] acetate
CID 67627155
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
CID 67872221
2-[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
CID 69916495
(2R)-2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]butanoic acid
CID 69916500
6-[4-Chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
CID 70180340
Methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate
CID 70180540
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
CID 70180895
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 70180913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid (CID 19436754) is 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid is Cn1nc(-c2cc([N+](=O)[O-])c(OCC(=O)O)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid?
The InChIKey is SVSQOMCAOCKCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O5/c1-20-12(13(16,17)18)10(14)11(19-20)5-2-7(21(24)25)8(3-6(5)15)26-4-9(22)23/h2-3H,4H2,1H3,(H,22,23).
What are the key properties of 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid?
2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid has a molecular weight of 397.67 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid is sourced from PubChem (CID 19436754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).