2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid

C14H12Cl2N2O4 — CID 14721234

IUPAC2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid
SMILESCCn1nccc1C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O4/c1-2-18-9(5-6-17-18)14(21)8-3-4-10(13(16)12(8)15)22-7-11(19)20/h3-6H,2,7H2,1H3,(H,19,20)
InChIKeyZXALCVLBUDYEFN-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.90
Rot. Bonds6

About 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid

2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid (PubChem CID 14721234) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid
PubChem CID14721234
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid
SMILESCCn1nccc1C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O4/c1-2-18-9(5-6-17-18)14(21)8-3-4-10(13(16)12(8)15)22-7-11(19)20/h3-6H,2,7H2,1H3,(H,19,20)
InChIKeyZXALCVLBUDYEFN-UHFFFAOYSA-N
XLogP2.90
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid (CID 14721234) is 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid is CCn1nccc1C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid?
The InChIKey is ZXALCVLBUDYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-2-18-9(5-6-17-18)14(21)8-3-4-10(13(16)12(8)15)22-7-11(19)20/h3-6H,2,7H2,1H3,(H,19,20).
What are the key properties of 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid?
2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid has a molecular weight of 343.17 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(2-ethylpyrazole-3-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 14721234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).