5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one

C30H33N5O5 — CID 135686833

IUPAC5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(OCCCN3CCOCC3)c(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C30H33N5O5/c1-37-26-11-9-22(19-27(26)38-2)28-29(30(36)34-32-28)33-31-23-10-12-25(24(20-23)21-7-4-3-5-8-21)40-16-6-13-35-14-17-39-18-15-35/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H2,32,34,36)/b33-31+
InChIKeyBHPZALTVPAFVJL-QOSDPKFLSA-N
MW543.62 g/mol
LogP5.57
Rot. Bonds11

About 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one

5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 135686833) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID135686833
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(OCCCN3CCOCC3)c(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C30H33N5O5/c1-37-26-11-9-22(19-27(26)38-2)28-29(30(36)34-32-28)33-31-23-10-12-25(24(20-23)21-7-4-3-5-8-21)40-16-6-13-35-14-17-39-18-15-35/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H2,32,34,36)/b33-31+
InChIKeyBHPZALTVPAFVJL-QOSDPKFLSA-N
XLogP5.57
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one (CID 135686833) is 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one is COc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(OCCCN3CCOCC3)c(-c3ccccc3)c2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is BHPZALTVPAFVJL-QOSDPKFLSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-37-26-11-9-22(19-27(26)38-2)28-29(30(36)34-32-28)33-31-23-10-12-25(24(20-23)21-7-4-3-5-8-21)40-16-6-13-35-14-17-39-18-15-35/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H2,32,34,36)/b33-31+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 543.62 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-[[4-(3-morpholin-4-ylpropoxy)-3-phenylphenyl]diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135686833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).