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

C12H8Cl2F2N2O3 — CID 15220193

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2ccc(Cl)c(C(=O)O)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Cl2F2N2O3/c1-18-10(21-12(15)16)8(14)9(17-18)5-2-3-7(13)6(4-5)11(19)20/h2-4,12H,1H3,(H,19,20)
InChIKeyLJZADPWEXSKEQM-UHFFFAOYSA-N
MW337.11 g/mol
LogP3.69
Rot. Bonds4

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

2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid (PubChem CID 15220193) has the molecular formula C12H8Cl2F2N2O3 and a molecular weight of 337.11 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid
PubChem CID15220193
Molecular FormulaC12H8Cl2F2N2O3
Molecular Weight337.11 g/mol
Exact Mass335.99
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2ccc(Cl)c(C(=O)O)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Cl2F2N2O3/c1-18-10(21-12(15)16)8(14)9(17-18)5-2-3-7(13)6(4-5)11(19)20/h2-4,12H,1H3,(H,19,20)
InChIKeyLJZADPWEXSKEQM-UHFFFAOYSA-N
XLogP3.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 53.69
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]benzoic acid?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid (CID 15220193) is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid is Cn1nc(-c2ccc(Cl)c(C(=O)O)c2)c(Cl)c1OC(F)F.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
The InChIKey is LJZADPWEXSKEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N2O3/c1-18-10(21-12(15)16)8(14)9(17-18)5-2-3-7(13)6(4-5)11(19)20/h2-4,12H,1H3,(H,19,20).
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid has a molecular weight of 337.11 g/mol, XLogP of 3.69, 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]benzoic acid is sourced from PubChem (CID 15220193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).