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

C12H7Cl2F3N2O4 — CID 101126841

IUPAC2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2[nH]nc(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C12H7Cl2F3N2O4/c13-5-2-6(15)4(1-7(5)22-3-8(20)21)10-9(14)11(19-18-10)23-12(16)17/h1-2,12H,3H2,(H,18,19)(H,20,21)
InChIKeyWQDDDVPBHKTHAQ-UHFFFAOYSA-N
MW371.10 g/mol
LogP3.59
Rot. Bonds6

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

2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid (PubChem CID 101126841) has the molecular formula C12H7Cl2F3N2O4 and a molecular weight of 371.10 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid
PubChem CID101126841
Molecular FormulaC12H7Cl2F3N2O4
Molecular Weight371.10 g/mol
Exact Mass369.97
IUPAC Name2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2[nH]nc(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C12H7Cl2F3N2O4/c13-5-2-6(15)4(1-7(5)22-3-8(20)21)10-9(14)11(19-18-10)23-12(16)17/h1-2,12H,3H2,(H,18,19)(H,20,21)
InChIKeyWQDDDVPBHKTHAQ-UHFFFAOYSA-N
XLogP3.59
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.10
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyraflufen-ethyl
CID 182951
Pyraflufen
CID 15672202
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1H-pyrazole
CID 101126842
Methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CID 15672203
Propyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CID 15672204
Propan-2-yl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CID 15672205
2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoic acid
CID 15672211
Methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
CID 15672212
Ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
CID 15672213
2-(2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorophenoxy)-propanoic acid
CID 19436753
2-[2-Chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 19436760
Ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate
CID 22968934

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid (CID 101126841) is 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid is O=C(O)COc1cc(-c2[nH]nc(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is WQDDDVPBHKTHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O4/c13-5-2-6(15)4(1-7(5)22-3-8(20)21)10-9(14)11(19-18-10)23-12(16)17/h1-2,12H,3H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid?
2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 371.10 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-chloro-3-(difluoromethoxy)-1H-pyrazol-5-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 101126841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).