trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium

C19H22N5O+ — CID 135800784

IUPACtrimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cccc([N+](C)(C)C)c1
InChIInChI=1S/C19H21N5O/c1-14-18(19(25)23(22-14)16-10-6-5-7-11-16)21-20-15-9-8-12-17(13-15)24(2,3)4/h5-13H,1-4H3/p+1
InChIKeyJLOIKJXRZREJMZ-UHFFFAOYSA-O
MW336.42 g/mol
LogP4.09
Rot. Bonds4

About trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium

trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium (PubChem CID 135800784) has the molecular formula C19H22N5O+ and a molecular weight of 336.42 g/mol. Its IUPAC name is trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
PubChem CID135800784
Molecular FormulaC19H22N5O+
Molecular Weight336.42 g/mol
Exact Mass336.18
IUPAC Nametrimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cccc([N+](C)(C)C)c1
InChIInChI=1S/C19H21N5O/c1-14-18(19(25)23(22-14)16-10-6-5-7-11-16)21-20-15-9-8-12-17(13-15)24(2,3)4/h5-13H,1-4H3/p+1
InChIKeyJLOIKJXRZREJMZ-UHFFFAOYSA-O
XLogP4.09
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 3120438
5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)diazenyl]-1H-pyrazol-3-one
CID 135719010
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135789084
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
CID 170842065
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 4293777
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 948391

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium?
The IUPAC name of trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium (CID 135800784) is trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium?
The canonical SMILES for trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cccc([N+](C)(C)C)c1.
What is the InChIKey of trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium?
The InChIKey is JLOIKJXRZREJMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5O/c1-14-18(19(25)23(22-14)16-10-6-5-7-11-16)21-20-15-9-8-12-17(13-15)24(2,3)4/h5-13H,1-4H3/p+1.
What are the key properties of trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium?
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium has a molecular weight of 336.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium is sourced from PubChem (CID 135800784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).