5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one

C24H21N3O4 — CID 135449964

IUPAC5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H21N3O4/c1-29-21-13-8-16(14-22(21)30-2)23-20(24(28)27-26-23)15-25-17-9-11-19(12-10-17)31-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,26,27,28)/b25-15+
InChIKeyOTDTVQAYCVIKGP-MFKUBSTISA-N
MW415.45 g/mol
LogP4.93
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one

5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 135449964) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID135449964
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H21N3O4/c1-29-21-13-8-16(14-22(21)30-2)23-20(24(28)27-26-23)15-25-17-9-11-19(12-10-17)31-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,26,27,28)/b25-15+
InChIKeyOTDTVQAYCVIKGP-MFKUBSTISA-N
XLogP4.93
TPSA88.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 135449964) is 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one is COc1ccc(-c2[nH][nH]c(=O)c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is OTDTVQAYCVIKGP-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O4/c1-29-21-13-8-16(14-22(21)30-2)23-20(24(28)27-26-23)15-25-17-9-11-19(12-10-17)31-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,26,27,28)/b25-15+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 415.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135449964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).