2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid

C19H14BrClN2O4 — CID 11510687

IUPAC2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESCc1cccc(Cl)c1-n1cc(C(=O)c2cc(Br)ccc2OCC(=O)O)cn1
InChIInChI=1S/C19H14BrClN2O4/c1-11-3-2-4-15(21)18(11)23-9-12(8-22-23)19(26)14-7-13(20)5-6-16(14)27-10-17(24)25/h2-9H,10H2,1H3,(H,24,25)
InChIKeyWZHZQVVRTOGXMH-UHFFFAOYSA-N
MW449.69 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid

2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid (PubChem CID 11510687) has the molecular formula C19H14BrClN2O4 and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
PubChem CID11510687
Molecular FormulaC19H14BrClN2O4
Molecular Weight449.69 g/mol
Exact Mass447.98
IUPAC Name2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESCc1cccc(Cl)c1-n1cc(C(=O)c2cc(Br)ccc2OCC(=O)O)cn1
InChIInChI=1S/C19H14BrClN2O4/c1-11-3-2-4-15(21)18(11)23-9-12(8-22-23)19(26)14-7-13(20)5-6-16(14)27-10-17(24)25/h2-9H,10H2,1H3,(H,24,25)
InChIKeyWZHZQVVRTOGXMH-UHFFFAOYSA-N
XLogP4.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid (CID 11510687) is 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid is Cc1cccc(Cl)c1-n1cc(C(=O)c2cc(Br)ccc2OCC(=O)O)cn1.
What is the InChIKey of 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The InChIKey is WZHZQVVRTOGXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O4/c1-11-3-2-4-15(21)18(11)23-9-12(8-22-23)19(26)14-7-13(20)5-6-16(14)27-10-17(24)25/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid has a molecular weight of 449.69 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 11510687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).