2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid

C14H13BrN2O4S — CID 67240401

IUPAC2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid
SMILESCSn1cc(C(=O)c2cc(Br)ccc2OC(C)C(=O)O)cn1
InChIInChI=1S/C14H13BrN2O4S/c1-8(14(19)20)21-12-4-3-10(15)5-11(12)13(18)9-6-16-17(7-9)22-2/h3-8H,1-2H3,(H,19,20)
InChIKeyUABMJNWTNMBWMB-UHFFFAOYSA-N
MW385.24 g/mol
LogP2.85
Rot. Bonds6

About 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid

2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid (PubChem CID 67240401) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid
PubChem CID67240401
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC Name2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid
SMILESCSn1cc(C(=O)c2cc(Br)ccc2OC(C)C(=O)O)cn1
InChIInChI=1S/C14H13BrN2O4S/c1-8(14(19)20)21-12-4-3-10(15)5-11(12)13(18)9-6-16-17(7-9)22-2/h3-8H,1-2H3,(H,19,20)
InChIKeyUABMJNWTNMBWMB-UHFFFAOYSA-N
XLogP2.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid
CID 11677826
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
CID 143007335
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
(5-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963954
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194
2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid
CID 143142912
2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
CID 11510687
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
CID 138683968

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid (CID 67240401) is 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid is CSn1cc(C(=O)c2cc(Br)ccc2OC(C)C(=O)O)cn1.
What is the InChIKey of 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid?
The InChIKey is UABMJNWTNMBWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c1-8(14(19)20)21-12-4-3-10(15)5-11(12)13(18)9-6-16-17(7-9)22-2/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid?
2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid has a molecular weight of 385.24 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid is sourced from PubChem (CID 67240401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).