3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid

C24H24N2O6 — CID 4099769

IUPAC3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(C(=O)C=Cc2cn(CCC(=O)O)nc2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H24N2O6/c1-30-19-8-4-16(5-9-19)20(27)10-6-18-15-26(13-12-23(28)29)25-24(18)17-7-11-21(31-2)22(14-17)32-3/h4-11,14-15H,12-13H2,1-3H3,(H,28,29)
InChIKeyDAFDHAJKWWZYJS-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.95
Rot. Bonds10

About 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid

3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (PubChem CID 4099769) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
PubChem CID4099769
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(C(=O)C=Cc2cn(CCC(=O)O)nc2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H24N2O6/c1-30-19-8-4-16(5-9-19)20(27)10-6-18-15-26(13-12-23(28)29)25-24(18)17-7-11-21(31-2)22(14-17)32-3/h4-11,14-15H,12-13H2,1-3H3,(H,28,29)
InChIKeyDAFDHAJKWWZYJS-UHFFFAOYSA-N
XLogP3.95
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 3259275
3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 12005790
(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602835
3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 2103957
3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 6072177
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (CID 4099769) is 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is COc1ccc(C(=O)C=Cc2cn(CCC(=O)O)nc2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The InChIKey is DAFDHAJKWWZYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-30-19-8-4-16(5-9-19)20(27)10-6-18-15-26(13-12-23(28)29)25-24(18)17-7-11-21(31-2)22(14-17)32-3/h4-11,14-15H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid has a molecular weight of 436.46 g/mol, XLogP of 3.95, 10 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)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 4099769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).