3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid

C13H14N2O3 — CID 82039745

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1c(C)n[nH]c1C
InChIInChI=1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-6-9(13(16)17)4-5-11(10)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyALNLBHOUWGGUDV-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.40
Rot. Bonds3

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid

3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid (PubChem CID 82039745) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid
PubChem CID82039745
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1c(C)n[nH]c1C
InChIInChI=1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-6-9(13(16)17)4-5-11(10)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyALNLBHOUWGGUDV-UHFFFAOYSA-N
XLogP2.40
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 82485414
4-methoxy-3-(2,4,6-trifluorophenyl)benzoic acid
CID 61025742
3-(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoic acid
CID 61026090
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
4-methoxy-3-(1,3-thiazol-4-yl)benzoic acid
CID 97033863
3-(2-methoxy-5-methylphenyl)-1H-indazole-6-carboxylic acid
CID 39218703
4-methoxy-3-(5-phenyl-1H-pyrazol-4-yl)benzoic acid
CID 39222259
3,4-dimethoxybenzoic acid;methanol
CID 144580050
7-methoxy-3-methyl-2H-indazole-5-carboxylic acid
CID 66920545
3-hydroxy-4-methoxybenzoic acid
CID 12575
3-(5-chloro-2-methoxyphenyl)-1H-indazole-5-carboxylic acid
CID 39219209
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid (CID 82039745) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1c(C)n[nH]c1C.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid?
The InChIKey is ALNLBHOUWGGUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-6-9(13(16)17)4-5-11(10)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 82039745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).