6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C21H18N6O3 — CID 136736135

IUPAC6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(-c2c(C(C)=O)c(=O)[nH]c3c(/N=N/c4ccccc4)c(N)nn23)cc1
InChIInChI=1S/C21H18N6O3/c1-12(28)16-18(13-8-10-15(30-2)11-9-13)27-20(23-21(16)29)17(19(22)26-27)25-24-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,22,26)(H,23,29)/b25-24+
InChIKeyKTHUZFAPKGJEPC-OCOZRVBESA-N
MW402.41 g/mol
LogP3.90
Rot. Bonds5

About 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one

6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 136736135) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID136736135
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(-c2c(C(C)=O)c(=O)[nH]c3c(/N=N/c4ccccc4)c(N)nn23)cc1
InChIInChI=1S/C21H18N6O3/c1-12(28)16-18(13-8-10-15(30-2)11-9-13)27-20(23-21(16)29)17(19(22)26-27)25-24-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,22,26)(H,23,29)/b25-24+
InChIKeyKTHUZFAPKGJEPC-OCOZRVBESA-N
XLogP3.90
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

(2,6-diphenyl-3-phenyldiazenyl-1H-imidazo[2,1-e]pyrazol-7-yl)-(4-methoxyphenyl)diazene
CID 136756425
7-amino-8-[(4-methylphenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135479905
(5E)-5-benzylidene-3-[(4-methoxyphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
CID 11005423
(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone
CID 135418217
(4-methoxyphenyl)-(5-phenyldiazenyl-1H-pyrrol-2-yl)diazene
CID 136721271
2-amino-7-methyl-3-[(4-methylphenyl)diazenyl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 135482837
1-[4-(4-methoxyphenyl)-2-methylquinolin-3-yl]ethanone
CID 672266
5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-phenylpyrimidin-2-amine
CID 13492990
1-[5-(4-methoxyphenyl)-1-methyl-2-phenylimidazol-4-yl]ethanone
CID 132512555
2-amino-4-(dimethoxymethyl)-5-phenyldiazenyl-1H-pyrimidin-6-one
CID 135712962
5-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 58962984
7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135450958

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 136736135) is 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one is COc1ccc(-c2c(C(C)=O)c(=O)[nH]c3c(/N=N/c4ccccc4)c(N)nn23)cc1.
What is the InChIKey of 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is KTHUZFAPKGJEPC-OCOZRVBESA-N. The full InChI is InChI=1S/C21H18N6O3/c1-12(28)16-18(13-8-10-15(30-2)11-9-13)27-20(23-21(16)29)17(19(22)26-27)25-24-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,22,26)(H,23,29)/b25-24+.
What are the key properties of 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 402.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 136736135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).