5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine

C66H54Cl4N22O6 — CID 159886260

IUPAC5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine
SMILESCCOC(=O)CC(C)=O.N#Cc1cnn2c(Cl)cc(Cl)nc12.N#Cc1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.N#Cc1cnn2c(O)cc(=O)[nH]c12.NC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.[C-]#[N+]c1cn[nH]c1N
InChIInChI=1S/C21H18ClN5O.C21H16ClN5.C7H2Cl2N4.C7H4N4O2.C6H10O3.C4H4N4/c22-18-11-19(27-21(25-18)17(12-24-27)20(23)28)26(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;22-19-11-20(27-21(25-19)18(12-23)13-24-27)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17;8-5-1-6(9)13-7(12-5)4(2-10)3-11-13;8-2-4-3-9-11-6(13)1-5(12)10-7(4)11;1-3-9-6(8)4-5(2)7;1-6-3-2-7-8-4(3)5/h1-12H,13-14H2,(H2,23,28);1-11,13H,14-15H2;1,3H;1,3,13H,(H,10,12);3-4H2,1-2H3;2H,(H3,5,7,8)
InChIKeyNUEGMEMWHJGYIK-UHFFFAOYSA-N
MW1393.12 g/mol
LogP10.73
Rot. Bonds14

About 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine

5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine (PubChem CID 159886260) has the molecular formula C66H54Cl4N22O6 and a molecular weight of 1393.12 g/mol. Its IUPAC name is 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine.

Molecular Properties

Compound Name5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine
PubChem CID159886260
Molecular FormulaC66H54Cl4N22O6
Molecular Weight1393.12 g/mol
Exact Mass1390.34
IUPAC Name5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine
SMILESCCOC(=O)CC(C)=O.N#Cc1cnn2c(Cl)cc(Cl)nc12.N#Cc1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.N#Cc1cnn2c(O)cc(=O)[nH]c12.NC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.[C-]#[N+]c1cn[nH]c1N
InChIInChI=1S/C21H18ClN5O.C21H16ClN5.C7H2Cl2N4.C7H4N4O2.C6H10O3.C4H4N4/c22-18-11-19(27-21(25-18)17(12-24-27)20(23)28)26(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;22-19-11-20(27-21(25-19)18(12-23)13-24-27)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17;8-5-1-6(9)13-7(12-5)4(2-10)3-11-13;8-2-4-3-9-11-6(13)1-5(12)10-7(4)11;1-3-9-6(8)4-5(2)7;1-6-3-2-7-8-4(3)5/h1-12H,13-14H2,(H2,23,28);1-11,13H,14-15H2;1,3H;1,3,13H,(H,10,12);3-4H2,1-2H3;2H,(H3,5,7,8)
InChIKeyNUEGMEMWHJGYIK-UHFFFAOYSA-N
XLogP10.73
TPSA384.33 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.12
LogP ≤ 510.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione
CID 158476141
3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);cyclopropanamine;N-cyclopropyl-5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid);ethyl 5-amino-1H-pyrazole-4-carboxylate;ethyl 3-oxobutanoate;iodide
CID 159522575
7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;bis(7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxamide);5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine
CID 160436278
5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine;methane
CID 161433576
5-amino-1H-pyrazole-4-carbonitrile;5-chloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;deuterio(fluoro)methane;5,7-dichloro-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 2-fluoro-3-oxobutanoate;6-fluoro-5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]pyridine;6-fluoro-7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;phosphoryl trichloride
CID 161658167

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine?
The IUPAC name of 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine (CID 159886260) is 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine.
What is the SMILES notation for 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine?
The canonical SMILES for 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine is CCOC(=O)CC(C)=O.N#Cc1cnn2c(Cl)cc(Cl)nc12.N#Cc1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.N#Cc1cnn2c(O)cc(=O)[nH]c12.NC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc12.[C-]#[N+]c1cn[nH]c1N.
What is the InChIKey of 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine?
The InChIKey is NUEGMEMWHJGYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O.C21H16ClN5.C7H2Cl2N4.C7H4N4O2.C6H10O3.C4H4N4/c22-18-11-19(27-21(25-18)17(12-24-27)20(23)28)26(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;22-19-11-20(27-21(25-19)18(12-23)13-24-27)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17;8-5-1-6(9)13-7(12-5)4(2-10)3-11-13;8-2-4-3-9-11-6(13)1-5(12)10-7(4)11;1-3-9-6(8)4-5(2)7;1-6-3-2-7-8-4(3)5/h1-12H,13-14H2,(H2,23,28);1-11,13H,14-15H2;1,3H;1,3,13H,(H,10,12);3-4H2,1-2H3;2H,(H3,5,7,8).
What are the key properties of 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine?
5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine has a molecular weight of 1393.12 g/mol, XLogP of 10.73, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-chloro-7-(dibenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile;ethyl 3-oxobutanoate;7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;4-isocyano-1H-pyrazol-5-amine is sourced from PubChem (CID 159886260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).