5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid

C14H15BrN2O2 — CID 114896077

IUPAC5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid
SMILESCCc1cc(CC)n(-c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C14H15BrN2O2/c1-3-10-8-11(4-2)17(16-10)13-6-5-9(15)7-12(13)14(18)19/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyGOUVQAPGTPDUMV-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.46
Rot. Bonds4

About 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid

5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid (PubChem CID 114896077) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid
PubChem CID114896077
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid
SMILESCCc1cc(CC)n(-c2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C14H15BrN2O2/c1-3-10-8-11(4-2)17(16-10)13-6-5-9(15)7-12(13)14(18)19/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyGOUVQAPGTPDUMV-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-diethylpyrazol-1-yl)-3-fluorobenzoic acid
CID 82694333
5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
CID 20565773
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
6-(3,5-diethylpyrazol-1-yl)pyridazine-3-carboxylic acid
CID 82693003
5-bromo-2-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 114896055
3-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 82695411
3-chloro-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 82700552
2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 107282940
5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid
CID 107730256
5-chloro-2-(3,5-diethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82693817
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
(1R)-1-[2-(3,5-diethylpyrazol-1-yl)phenyl]ethanol
CID 82694027

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid (CID 114896077) is 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid is CCc1cc(CC)n(-c2ccc(Br)cc2C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid?
The InChIKey is GOUVQAPGTPDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-3-10-8-11(4-2)17(16-10)13-6-5-9(15)7-12(13)14(18)19/h5-8H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid?
5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid has a molecular weight of 323.19 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 114896077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).