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

C13H8Cl2F4N2O3 — CID 19436760

IUPAC2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid
SMILESCn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8Cl2F4N2O3/c1-21-12(13(17,18)19)10(15)11(20-21)5-2-8(24-4-9(22)23)6(14)3-7(5)16/h2-3H,4H2,1H3,(H,22,23)
InChIKeyGYDASPQTIYKBJA-UHFFFAOYSA-N
MW387.12 g/mol
LogP4.02
Rot. Bonds4

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

2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid (PubChem CID 19436760) has the molecular formula C13H8Cl2F4N2O3 and a molecular weight of 387.12 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid
PubChem CID19436760
Molecular FormulaC13H8Cl2F4N2O3
Molecular Weight387.12 g/mol
Exact Mass385.98
IUPAC Name2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid
SMILESCn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8Cl2F4N2O3/c1-21-12(13(17,18)19)10(15)11(20-21)5-2-8(24-4-9(22)23)6(14)3-7(5)16/h2-3H,4H2,1H3,(H,22,23)
InChIKeyGYDASPQTIYKBJA-UHFFFAOYSA-N
XLogP4.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyraflufen-ethyl
CID 182951
Pyraflufen
CID 15672202
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4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1H-pyrazol-3-yl]-4-fluorophenoxy]acetic Acid
CID 101126841
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
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4-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-chromen-5-yl)-1-methyl-5-(trifluoromethyl)pyrazole
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2-[5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole-3-yl)-2,4-dichlorophenoxy]propionyl chloride
CID 15030575
4-Bromo-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15278578
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278580
4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid (CID 19436760) is 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid is Cn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is GYDASPQTIYKBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4N2O3/c1-21-12(13(17,18)19)10(15)11(20-21)5-2-8(24-4-9(22)23)6(14)3-7(5)16/h2-3H,4H2,1H3,(H,22,23).
What are the key properties of 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid?
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 387.12 g/mol, XLogP of 4.02, 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]acetic acid is sourced from PubChem (CID 19436760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).