4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid

C15H16N2O5 — CID 71702707

IUPAC4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
SMILESCOC(=O)CC(c1ccc(C(=O)O)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H16N2O5/c1-8-13(14(19)17-16-8)11(7-12(18)22-2)9-3-5-10(6-4-9)15(20)21/h3-6,11H,7H2,1-2H3,(H,20,21)(H2,16,17,19)
InChIKeyODVXWZFRGZIBIO-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.40
Rot. Bonds5

About 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid

4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid (PubChem CID 71702707) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
PubChem CID71702707
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
SMILESCOC(=O)CC(c1ccc(C(=O)O)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H16N2O5/c1-8-13(14(19)17-16-8)11(7-12(18)22-2)9-3-5-10(6-4-9)15(20)21/h3-6,11H,7H2,1-2H3,(H,20,21)(H2,16,17,19)
InChIKeyODVXWZFRGZIBIO-UHFFFAOYSA-N
XLogP1.40
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97264844
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid
CID 75356899
methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97265716
4-chloro-3-[5-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]furan-2-yl]benzoic acid
CID 71704232

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid (CID 71702707) is 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid is COC(=O)CC(c1ccc(C(=O)O)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid?
The InChIKey is ODVXWZFRGZIBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-8-13(14(19)17-16-8)11(7-12(18)22-2)9-3-5-10(6-4-9)15(20)21/h3-6,11H,7H2,1-2H3,(H,20,21)(H2,16,17,19).
What are the key properties of 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid?
4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid has a molecular weight of 304.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 71702707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).