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

C18H13BrN2O4 — CID 11647012

IUPAC2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H13BrN2O4/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)
InChIKeyDMFOOUGJUFPBOG-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.33
Rot. Bonds6

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

2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid (PubChem CID 11647012) has the molecular formula C18H13BrN2O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid
PubChem CID11647012
Molecular FormulaC18H13BrN2O4
Molecular Weight401.22 g/mol
Exact Mass400.01
IUPAC Name2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H13BrN2O4/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)
InChIKeyDMFOOUGJUFPBOG-UHFFFAOYSA-N
XLogP3.33
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone
CID 688693
4-chloro-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 11494161
4-bromo-2-[1-(2-bromophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 11511330
4-bromo-2-[1-(4-bromophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 11547484
4-bromo-2-[1-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 11704767
ethyl 4-bromo-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetate
CID 13507348
4-bromo-2-[1-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 44417446
4-bromo-2-[1-(3-bromophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 44417453
2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417459
4-fluoro-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417460
4-methyl-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417462
4-methoxy-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417463

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid (CID 11647012) is 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
The InChIKey is DMFOOUGJUFPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4/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-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid?
2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid has a molecular weight of 401.22 g/mol, XLogP of 3.33, 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-phenylpyrazole-4-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 11647012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).