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

C12H6Cl2F4N2O2 — CID 15334490

IUPAC2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H6Cl2F4N2O2/c1-20-10(12(16,17)18)8(14)9(19-20)5-2-4(11(21)22)6(13)3-7(5)15/h2-3H,1H3,(H,21,22)
InChIKeyWVYCADDBKFWQOA-UHFFFAOYSA-N
MW357.09 g/mol
LogP4.25
Rot. Bonds2

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

2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid (PubChem CID 15334490) has the molecular formula C12H6Cl2F4N2O2 and a molecular weight of 357.09 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid
PubChem CID15334490
Molecular FormulaC12H6Cl2F4N2O2
Molecular Weight357.09 g/mol
Exact Mass355.97
IUPAC Name2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H6Cl2F4N2O2/c1-20-10(12(16,17)18)8(14)9(19-20)5-2-4(11(21)22)6(13)3-7(5)15/h2-3H,1H3,(H,21,22)
InChIKeyWVYCADDBKFWQOA-UHFFFAOYSA-N
XLogP4.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Fluazolate
CID 3083545
4-Bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol
CID 448564
2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic Acid
CID 10871001
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-fluorobenzaldehyde
CID 12007132
4-Chloro-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 13370521
5-(4-Chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-2,4-dichlorobenzoic acid
CID 15030595
3-(3-Carboxy-4-chlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220193
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-fluorobenzoic acid, 1-methylethyl ester
CID 15334491
2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15671959
methyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoate
CID 15671960
Methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672262
Ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
CID 15672310

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid (CID 15334490) is 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid?
The InChIKey is WVYCADDBKFWQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F4N2O2/c1-20-10(12(16,17)18)8(14)9(19-20)5-2-4(11(21)22)6(13)3-7(5)15/h2-3H,1H3,(H,21,22).
What are the key properties of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid?
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid has a molecular weight of 357.09 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 15334490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).