3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid

C13H14N2O3 — CID 157483711

IUPAC3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid
SMILESCCc1ccc(-n2cccn2)c(C(=O)O)c1OC
InChIInChI=1S/C13H14N2O3/c1-3-9-5-6-10(15-8-4-7-14-15)11(13(16)17)12(9)18-2/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyBWLOEUPZTUPRDR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.14
Rot. Bonds4

About 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid

3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid (PubChem CID 157483711) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid
PubChem CID157483711
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid
SMILESCCc1ccc(-n2cccn2)c(C(=O)O)c1OC
InChIInChI=1S/C13H14N2O3/c1-3-9-5-6-10(15-8-4-7-14-15)11(13(16)17)12(9)18-2/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyBWLOEUPZTUPRDR-UHFFFAOYSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
(2-hydroxyphenyl)[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 1481827
1H-Indazole-5-acetic acid, 4-methoxy-1-phenyl-
CID 3072445
3-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 3689033
2-hydroxy-6-(1H-pyrazol-1-yl)benzaldehyde
CID 145874423
2-methoxy-6-(1H-pyrazol-1-yl)benzaldehyde
CID 145874542
3-[1-[3-(Difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid
CID 58156781
3-[1-[3-(Trifluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid
CID 58156921
2-[3-(Fluoromethoxy)phenyl]indazole-5-carboxylic acid
CID 89925226
4-[4-[[2-(Difluoromethoxy)phenyl]methyl]pyrazol-1-yl]benzoic acid
CID 117757095
3-[1-[3-(1,1-Difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid
CID 118404819
1-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid
CID 151205794

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid (CID 157483711) is 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid is CCc1ccc(-n2cccn2)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid?
The InChIKey is BWLOEUPZTUPRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-9-5-6-10(15-8-4-7-14-15)11(13(16)17)12(9)18-2/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid?
3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 157483711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).