2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid

C14H11Cl3N2O4 — CID 14622781

IUPAC2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid
SMILESCCn1ncc(Cl)c1C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N2O4/c1-2-19-13(8(15)5-18-19)14(22)7-3-4-9(12(17)11(7)16)23-6-10(20)21/h3-5H,2,6H2,1H3,(H,20,21)
InChIKeyIJSMJJJUKFLCGC-UHFFFAOYSA-N
MW377.61 g/mol
LogP3.56
Rot. Bonds6

About 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid

2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid (PubChem CID 14622781) has the molecular formula C14H11Cl3N2O4 and a molecular weight of 377.61 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid
PubChem CID14622781
Molecular FormulaC14H11Cl3N2O4
Molecular Weight377.61 g/mol
Exact Mass375.98
IUPAC Name2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid
SMILESCCn1ncc(Cl)c1C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N2O4/c1-2-19-13(8(15)5-18-19)14(22)7-3-4-9(12(17)11(7)16)23-6-10(20)21/h3-5H,2,6H2,1H3,(H,20,21)
InChIKeyIJSMJJJUKFLCGC-UHFFFAOYSA-N
XLogP3.56
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 53.56
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-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid (CID 14622781) is 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid is CCn1ncc(Cl)c1C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid?
The InChIKey is IJSMJJJUKFLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O4/c1-2-19-13(8(15)5-18-19)14(22)7-3-4-9(12(17)11(7)16)23-6-10(20)21/h3-5H,2,6H2,1H3,(H,20,21).
What are the key properties of 2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid?
2-[2,3-dichloro-4-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid has a molecular weight of 377.61 g/mol, XLogP of 3.56, 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-(4-chloro-1-ethylpyrazole-5-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 14622781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).