4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one

C24H20F3N5O4 — CID 135452891

IUPAC4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(OC(F)(F)F)c(-c3cccc(N)c3)c2)cc1OC
InChIInChI=1S/C24H20F3N5O4/c1-34-19-8-6-14(11-20(19)35-2)21-22(23(33)32-30-21)31-29-16-7-9-18(36-24(25,26)27)17(12-16)13-4-3-5-15(28)10-13/h3-12H,28H2,1-2H3,(H2,30,32,33)/b31-29+
InChIKeyJCONDXOIOWYFKU-OWWNRXNESA-N
MW499.45 g/mol
LogP5.95
Rot. Bonds7

About 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one

4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 135452891) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one
PubChem CID135452891
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Name4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(OC(F)(F)F)c(-c3cccc(N)c3)c2)cc1OC
InChIInChI=1S/C24H20F3N5O4/c1-34-19-8-6-14(11-20(19)35-2)21-22(23(33)32-30-21)31-29-16-7-9-18(36-24(25,26)27)17(12-16)13-4-3-5-15(28)10-13/h3-12H,28H2,1-2H3,(H2,30,32,33)/b31-29+
InChIKeyJCONDXOIOWYFKU-OWWNRXNESA-N
XLogP5.95
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one (CID 135452891) is 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one is COc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(OC(F)(F)F)c(-c3cccc(N)c3)c2)cc1OC.
What is the InChIKey of 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is JCONDXOIOWYFKU-OWWNRXNESA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-34-19-8-6-14(11-20(19)35-2)21-22(23(33)32-30-21)31-29-16-7-9-18(36-24(25,26)27)17(12-16)13-4-3-5-15(28)10-13/h3-12H,28H2,1-2H3,(H2,30,32,33)/b31-29+.
What are the key properties of 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one?
4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 499.45 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-aminophenyl)-4-(trifluoromethoxy)phenyl]diazenyl]-5-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135452891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).