3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid

C18H16N2O4 — CID 141357527

IUPAC3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESCOc1ccc(-c2cc(-c3cccc(C(=O)O)c3)n[nH]2)cc1OC
InChIInChI=1S/C18H16N2O4/c1-23-16-7-6-12(9-17(16)24-2)15-10-14(19-20-15)11-4-3-5-13(8-11)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyGANCIAHCIQSEHV-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.46
Rot. Bonds5

About 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid

3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid (PubChem CID 141357527) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
PubChem CID141357527
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESCOc1ccc(-c2cc(-c3cccc(C(=O)O)c3)n[nH]2)cc1OC
InChIInChI=1S/C18H16N2O4/c1-23-16-7-6-12(9-17(16)24-2)15-10-14(19-20-15)11-4-3-5-13(8-11)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyGANCIAHCIQSEHV-UHFFFAOYSA-N
XLogP3.46
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357516
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid
CID 154639969
3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66893760
3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid (CID 141357527) is 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid is COc1ccc(-c2cc(-c3cccc(C(=O)O)c3)n[nH]2)cc1OC.
What is the InChIKey of 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is GANCIAHCIQSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-16-7-6-12(9-17(16)24-2)15-10-14(19-20-15)11-4-3-5-13(8-11)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid?
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 141357527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).