3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid

C14H14N2O3 — CID 117399111

IUPAC3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESC=C(C)COc1ccccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H14N2O3/c1-9(2)8-19-13-6-4-3-5-10(13)11-7-12(14(17)18)16-15-11/h3-7H,1,8H2,2H3,(H,15,16)(H,17,18)
InChIKeyMEAJSJXTQMQJOF-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.73
Rot. Bonds5

About 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid

3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117399111) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117399111
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESC=C(C)COc1ccccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H14N2O3/c1-9(2)8-19-13-6-4-3-5-10(13)11-7-12(14(17)18)16-15-11/h3-7H,1,8H2,2H3,(H,15,16)(H,17,18)
InChIKeyMEAJSJXTQMQJOF-UHFFFAOYSA-N
XLogP2.73
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enoxy)-2-phenylbenzene
CID 70267118
3-(2-ethoxyphenyl)-N'-(1-phenylethenyl)-1H-pyrazole-5-carbohydrazide
CID 4283520
3-(2-butoxyphenyl)-N-hydroxy-1H-pyrazole-5-carboxamide
CID 71601259
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
3-(2-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445826
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
3-[2-(1-methoxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111272
3-[2-(2-hydroxy-2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111275
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-[2-(2-fluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373132
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117399111) is 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid is C=C(C)COc1ccccc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MEAJSJXTQMQJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(2)8-19-13-6-4-3-5-10(13)11-7-12(14(17)18)16-15-11/h3-7H,1,8H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117399111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).