3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid

C14H15BrN2O4 — CID 3408473

IUPAC3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCOc1cc(OCC)c(-c2cc(C(=O)O)[nH]n2)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-3-20-12-7-13(21-4-2)9(15)5-8(12)10-6-11(14(18)19)17-16-10/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVIMFPVFNZMEESI-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.33
Rot. Bonds6

About 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3408473) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID3408473
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCOc1cc(OCC)c(-c2cc(C(=O)O)[nH]n2)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-3-20-12-7-13(21-4-2)9(15)5-8(12)10-6-11(14(18)19)17-16-10/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVIMFPVFNZMEESI-UHFFFAOYSA-N
XLogP3.33
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylic acid
CID 5135950
3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117498031
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117399111
3-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449673
3-(2-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445826
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
3-(2,5-dimethylfuran-3-yl)-1H-pyrazole-5-carboxylic acid
CID 64592995
5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3764216
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111378
3-(2-ethoxyphenyl)-N'-(1-phenylethenyl)-1H-pyrazole-5-carbohydrazide
CID 4283520

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 3408473) is 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid is CCOc1cc(OCC)c(-c2cc(C(=O)O)[nH]n2)cc1Br.
What is the InChIKey of 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VIMFPVFNZMEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-3-20-12-7-13(21-4-2)9(15)5-8(12)10-6-11(14(18)19)17-16-10/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 355.19 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-diethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3408473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).