4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one

C41H40N4O6 — CID 10372440

IUPAC4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESCOc1ccc(/C(CC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(c3ccccc3)N=C2c2ccccc2)=N\Nc2ccccc2)cc1OC
InChIInChI=1S/C41H40N4O6/c1-47-34-22-21-28(23-35(34)48-2)33(43-42-30-17-11-7-12-18-30)26-32(29-24-36(49-3)40(51-5)37(25-29)50-4)38-39(27-15-9-6-10-16-27)44-45(41(38)46)31-19-13-8-14-20-31/h6-25,32,38,42H,26H2,1-5H3/b43-33-
InChIKeyPGXHYSFYDPPHME-WQPPNGNMSA-N
MW684.79 g/mol
LogP7.79
Rot. Bonds14

About 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one

4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one (PubChem CID 10372440) has the molecular formula C41H40N4O6 and a molecular weight of 684.79 g/mol. Its IUPAC name is 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
PubChem CID10372440
Molecular FormulaC41H40N4O6
Molecular Weight684.79 g/mol
Exact Mass684.29
IUPAC Name4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESCOc1ccc(/C(CC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(c3ccccc3)N=C2c2ccccc2)=N\Nc2ccccc2)cc1OC
InChIInChI=1S/C41H40N4O6/c1-47-34-22-21-28(23-35(34)48-2)33(43-42-30-17-11-7-12-18-30)26-32(29-24-36(49-3)40(51-5)37(25-29)50-4)38-39(27-15-9-6-10-16-27)44-45(41(38)46)31-19-13-8-14-20-31/h6-25,32,38,42H,26H2,1-5H3/b43-33-
InChIKeyPGXHYSFYDPPHME-WQPPNGNMSA-N
XLogP7.79
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one (CID 10372440) is 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one is COc1ccc(/C(CC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(c3ccccc3)N=C2c2ccccc2)=N\Nc2ccccc2)cc1OC.
What is the InChIKey of 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
The InChIKey is PGXHYSFYDPPHME-WQPPNGNMSA-N. The full InChI is InChI=1S/C41H40N4O6/c1-47-34-22-21-28(23-35(34)48-2)33(43-42-30-17-11-7-12-18-30)26-32(29-24-36(49-3)40(51-5)37(25-29)50-4)38-39(27-15-9-6-10-16-27)44-45(41(38)46)31-19-13-8-14-20-31/h6-25,32,38,42H,26H2,1-5H3/b43-33-.
What are the key properties of 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one has a molecular weight of 684.79 g/mol, XLogP of 7.79, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one is sourced from PubChem (CID 10372440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).