2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid

C14H10Cl2F4N2O3 — CID 19436753

IUPAC2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid
SMILESCC(Oc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H10Cl2F4N2O3/c1-5(13(23)24)25-9-3-6(8(17)4-7(9)15)11-10(16)12(14(18,19)20)22(2)21-11/h3-5H,1-2H3,(H,23,24)
InChIKeyNJCZAQJUBJUBEC-UHFFFAOYSA-N
MW401.14 g/mol
LogP4.40
Rot. Bonds4

About 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid

2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid (PubChem CID 19436753) has the molecular formula C14H10Cl2F4N2O3 and a molecular weight of 401.14 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid
PubChem CID19436753
Molecular FormulaC14H10Cl2F4N2O3
Molecular Weight401.14 g/mol
Exact Mass400.00
IUPAC Name2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid
SMILESCC(Oc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H10Cl2F4N2O3/c1-5(13(23)24)25-9-3-6(8(17)4-7(9)15)11-10(16)12(14(18,19)20)22(2)21-11/h3-5H,1-2H3,(H,23,24)
InChIKeyNJCZAQJUBJUBEC-UHFFFAOYSA-N
XLogP4.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid with MolForge

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Related Compounds

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CID 182951
Pyraflufen
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4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
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2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1H-pyrazol-3-yl]-4-fluorophenoxy]acetic Acid
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3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
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4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15390078
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676
4-Chloro-3-(2,4-dichloro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672040

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid (CID 19436753) is 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid is CC(Oc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid?
The InChIKey is NJCZAQJUBJUBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F4N2O3/c1-5(13(23)24)25-9-3-6(8(17)4-7(9)15)11-10(16)12(14(18,19)20)22(2)21-11/h3-5H,1-2H3,(H,23,24).
What are the key properties of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid?
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid has a molecular weight of 401.14 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 19436753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).