ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C21H23N5O3 — CID 135983869

IUPACethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C21H23N5O3/c1-5-29-20(28)15-13-23-26(18-8-6-7-11-22-18)19(15)25-24-16-12-14(21(2,3)4)9-10-17(16)27/h6-13,27H,5H2,1-4H3/b25-24+
InChIKeyVAQHROGEHWAWAE-OCOZRVBESA-N
MW393.45 g/mol
LogP4.86
Rot. Bonds5

About ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 135983869) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID135983869
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nameethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C21H23N5O3/c1-5-29-20(28)15-13-23-26(18-8-6-7-11-22-18)19(15)25-24-16-12-14(21(2,3)4)9-10-17(16)27/h6-13,27H,5H2,1-4H3/b25-24+
InChIKeyVAQHROGEHWAWAE-OCOZRVBESA-N
XLogP4.86
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135983883
[5-[(2,5-dimethyl-3H-pyrazolo[5,1-e]pyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,5-dimethyl-3H-pyrazolo[5,1-e]pyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 58113687
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
CID 71567764
ethyl 2-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944198
ethyl 5-(dimethylaminomethylideneamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 3791390
ethyl N-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]carbamate
CID 46429270
[2-(N-methylanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629523
5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 10998462
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425859
ethyl 5-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 118757053
1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;copper;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135983877
ethyl 5-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746974

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 135983869) is ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is VAQHROGEHWAWAE-OCOZRVBESA-N. The full InChI is InChI=1S/C21H23N5O3/c1-5-29-20(28)15-13-23-26(18-8-6-7-11-22-18)19(15)25-24-16-12-14(21(2,3)4)9-10-17(16)27/h6-13,27H,5H2,1-4H3/b25-24+.
What are the key properties of ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135983869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).