2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one

C26H27N5O2 — CID 136934829

IUPAC2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cccc(-c3ccc(N(C)C)cc3)c2)c1=O
InChIInChI=1S/C26H27N5O2/c1-5-33-24-12-7-6-11-23(24)27-28-25-18(2)29-31(26(25)32)22-10-8-9-20(17-22)19-13-15-21(16-14-19)30(3)4/h6-17,29H,5H2,1-4H3/b28-27+
InChIKeyQIFWSLHNIRPVBP-BYYHNAKLSA-N
MW441.54 g/mol
LogP6.02
Rot. Bonds7

About 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one

2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136934829) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
PubChem CID136934829
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cccc(-c3ccc(N(C)C)cc3)c2)c1=O
InChIInChI=1S/C26H27N5O2/c1-5-33-24-12-7-6-11-23(24)27-28-25-18(2)29-31(26(25)32)22-10-8-9-20(17-22)19-13-15-21(16-14-19)30(3)4/h6-17,29H,5H2,1-4H3/b28-27+
InChIKeyQIFWSLHNIRPVBP-BYYHNAKLSA-N
XLogP6.02
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Methoxy-phenyl)-hydrazono]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 628002
2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 136934823
4-[(2-Ethoxy-phenyl)-hydrazono]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 748795
4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one
CID 136934824
2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 136934827
4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one
CID 136934828
2-[methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]amino]-N-(4-methylphenyl)acetamide
CID 2438612
(4Z)-5-(4-methoxyphenyl)-2-phenyl-4-{2-[3-(trifluoromethyl)phenyl]hydrazinylidene}-2,4-dihydro-3H-pyrazol-3-one
CID 3428010
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-propoxy-5-(trifluoromethyl)anilino]propanamide
CID 60345949
(4E)-4-[2-(2-methoxyphenyl)hydrazinylidene]-5-(4-nitrophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 3109364
(4Z)-1,3-diphenyl-1H-pyrazole-4,5-dione 4-[(2-methoxyphenyl)hydrazone]
CID 5238721
N1-(3,3-diphenylpropyl)-N2-(2-ethoxyphenyl)oxalamide
CID 16804384

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (CID 136934829) is 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cccc(-c3ccc(N(C)C)cc3)c2)c1=O.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is QIFWSLHNIRPVBP-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-5-33-24-12-7-6-11-23(24)27-28-25-18(2)29-31(26(25)32)22-10-8-9-20(17-22)19-13-15-21(16-14-19)30(3)4/h6-17,29H,5H2,1-4H3/b28-27+.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 441.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]phenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).