3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid

C16H18N2O6 — CID 10496918

IUPAC3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid
SMILESCOC(=O)n1nc(-c2ccc(OC)c(OC)c2)cc1CCC(=O)O
InChIInChI=1S/C16H18N2O6/c1-22-13-6-4-10(8-14(13)23-2)12-9-11(5-7-15(19)20)18(17-12)16(21)24-3/h4,6,8-9H,5,7H2,1-3H3,(H,19,20)
InChIKeyLURIHPIFDLUKCU-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.20
Rot. Bonds6

About 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid

3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid (PubChem CID 10496918) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid
PubChem CID10496918
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid
SMILESCOC(=O)n1nc(-c2ccc(OC)c(OC)c2)cc1CCC(=O)O
InChIInChI=1S/C16H18N2O6/c1-22-13-6-4-10(8-14(13)23-2)12-9-11(5-7-15(19)20)18(17-12)16(21)24-3/h4,6,8-9H,5,7H2,1-3H3,(H,19,20)
InChIKeyLURIHPIFDLUKCU-UHFFFAOYSA-N
XLogP2.20
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate
CID 89082864
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119352752
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53369781
N-(5-acetamido-2-methoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050271
3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid
CID 20805832
N-(2-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885406
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid (CID 10496918) is 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid is COC(=O)n1nc(-c2ccc(OC)c(OC)c2)cc1CCC(=O)O.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid?
The InChIKey is LURIHPIFDLUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-22-13-6-4-10(8-14(13)23-2)12-9-11(5-7-15(19)20)18(17-12)16(21)24-3/h4,6,8-9H,5,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid?
3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid has a molecular weight of 334.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid is sourced from PubChem (CID 10496918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).