2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid

C18H13ClN2O4 — CID 11494161

IUPAC2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H13ClN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23)
InChIKeyMTFHDYKMXGXANV-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid

2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid (PubChem CID 11494161) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid
PubChem CID11494161
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H13ClN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23)
InChIKeyMTFHDYKMXGXANV-UHFFFAOYSA-N
XLogP3.22
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid (CID 11494161) is 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
The InChIKey is MTFHDYKMXGXANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23).
What are the key properties of 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid has a molecular weight of 356.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 11494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).