1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid

C23H24N2O4 — CID 175556594

IUPAC1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(C=Cc3cc(OC)cc(OC)c3)cc2)c(C)c1C(=O)O
InChIInChI=1S/C23H24N2O4/c1-5-21-22(23(26)27)15(2)25(24-21)18-10-8-16(9-11-18)6-7-17-12-19(28-3)14-20(13-17)29-4/h6-14H,5H2,1-4H3,(H,26,27)
InChIKeyBZXCMQIEGURPJG-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.63
Rot. Bonds7

About 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid

1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid (PubChem CID 175556594) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid
PubChem CID175556594
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(C=Cc3cc(OC)cc(OC)c3)cc2)c(C)c1C(=O)O
InChIInChI=1S/C23H24N2O4/c1-5-21-22(23(26)27)15(2)25(24-21)18-10-8-16(9-11-18)6-7-17-12-19(28-3)14-20(13-17)29-4/h6-14H,5H2,1-4H3,(H,26,27)
InChIKeyBZXCMQIEGURPJG-UHFFFAOYSA-N
XLogP4.63
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid (CID 175556594) is 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid is CCc1nn(-c2ccc(C=Cc3cc(OC)cc(OC)c3)cc2)c(C)c1C(=O)O.
What is the InChIKey of 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid?
The InChIKey is BZXCMQIEGURPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-5-21-22(23(26)27)15(2)25(24-21)18-10-8-16(9-11-18)6-7-17-12-19(28-3)14-20(13-17)29-4/h6-14H,5H2,1-4H3,(H,26,27).
What are the key properties of 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid?
1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 175556594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).