4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate

C18H15N4O2- — CID 7403952

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1/N=N/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H16N4O2/c1-12-17(13(2)22(21-12)16-6-4-3-5-7-16)20-19-15-10-8-14(9-11-15)18(23)24/h3-11H,1-2H3,(H,23,24)/p-1/b20-19+
InChIKeyNRKHFEIHPKIYNZ-FMQUCBEESA-M
MW319.34 g/mol
LogP3.27
Rot. Bonds4

About 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate (PubChem CID 7403952) has the molecular formula C18H15N4O2- and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
PubChem CID7403952
Molecular FormulaC18H15N4O2-
Molecular Weight319.34 g/mol
Exact Mass319.12
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1/N=N/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H16N4O2/c1-12-17(13(2)22(21-12)16-6-4-3-5-7-16)20-19-15-10-8-14(9-11-15)18(23)24/h3-11H,1-2H3,(H,23,24)/p-1/b20-19+
InChIKeyNRKHFEIHPKIYNZ-FMQUCBEESA-M
XLogP3.27
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
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

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-phenyldiazene
CID 155817105
4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]diazenyl]phenol
CID 156630994
tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol
CID 139154272
ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate
CID 3117409
1-[5-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]phenyl]-2-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10027488
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263
4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
CID 7140279
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,4-dimethylbenzamide
CID 16575158
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
4-amino-3-methyl-1-phenylpyrazole-5-carboxylic acid
CID 82393477

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate (CID 7403952) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate is Cc1nn(-c2ccccc2)c(C)c1/N=N/c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate?
The InChIKey is NRKHFEIHPKIYNZ-FMQUCBEESA-M. The full InChI is InChI=1S/C18H16N4O2/c1-12-17(13(2)22(21-12)16-6-4-3-5-7-16)20-19-15-10-8-14(9-11-15)18(23)24/h3-11H,1-2H3,(H,23,24)/p-1/b20-19+.
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate has a molecular weight of 319.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 7403952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).