5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid

C12H10BrFN2O3 — CID 172552761

IUPAC5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1Oc1ccc(Br)cc1F
InChIInChI=1S/C12H10BrFN2O3/c1-6-10(12(17)18)15-16(2)11(6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H,17,18)
InChIKeyMYEIDIUNFLEGPS-UHFFFAOYSA-N
MW329.13 g/mol
LogP3.12
Rot. Bonds3

About 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid

5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 172552761) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
PubChem CID172552761
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1Oc1ccc(Br)cc1F
InChIInChI=1S/C12H10BrFN2O3/c1-6-10(12(17)18)15-16(2)11(6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H,17,18)
InChIKeyMYEIDIUNFLEGPS-UHFFFAOYSA-N
XLogP3.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
CID 172552622
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide
CID 97473415
4-(4-bromo-2-fluorophenoxy)-2,6-dimethylpyridine-3-carboxylic acid
CID 81052848
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
6-(4-bromo-2-fluorophenoxy)-2-fluoro-3-methoxybenzoic acid
CID 67383477
5-bromo-1-methylindazole-3-carboxylic acid
CID 67230358
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
4-(3-fluoro-4-methoxyphenyl)-1,5-dimethylpyrazole-3-carboxylic acid
CID 82486252
4-(2,5-dimethylpyrazol-3-yl)oxy-3-fluorobenzoic acid
CID 81346868
1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114674233
1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
CID 154037045

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid (CID 172552761) is 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C)c1Oc1ccc(Br)cc1F.
What is the InChIKey of 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid?
The InChIKey is MYEIDIUNFLEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-6-10(12(17)18)15-16(2)11(6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid?
5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 329.13 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 172552761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).