2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid

C12H7Cl2F3N2O3 — CID 15671959

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-12(16)17)8(14)9(18-19)5-2-4(11(20)21)6(13)3-7(5)15/h2-3,12H,1H3,(H,20,21)
InChIKeyFLMSFMQXCJQPKA-UHFFFAOYSA-N
MW355.10 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid

2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid (PubChem CID 15671959) has the molecular formula C12H7Cl2F3N2O3 and a molecular weight of 355.10 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid
PubChem CID15671959
Molecular FormulaC12H7Cl2F3N2O3
Molecular Weight355.10 g/mol
Exact Mass353.98
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-12(16)17)8(14)9(18-19)5-2-4(11(20)21)6(13)3-7(5)15/h2-3,12H,1H3,(H,20,21)
InChIKeyFLMSFMQXCJQPKA-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid (CID 15671959) is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid?
The InChIKey is FLMSFMQXCJQPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-12(16)17)8(14)9(18-19)5-2-4(11(20)21)6(13)3-7(5)15/h2-3,12H,1H3,(H,20,21).
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid?
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid has a molecular weight of 355.10 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 15671959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).