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

C170H202Cl5IN49O29- — CID 159522575

IUPAC3-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
SMILESCC(=O)c1cnn2c(Cl)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cc(C)cc(C)c3)nc12.CC(=O)c1cnn2c(O)cc(=O)[nH]c12.CCOC(=O)CC(C)=O.CCOC(=O)c1cn[nH]c1N.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Nc2cc(C)cc(C)c2)nc2c(C(=O)NC3CC3)cnn12.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC4)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.NC1CC1.[I-]
InChIInChI=1S/C24H30N6O3.C22H27N5O3.2C21H25N5O4.C19H22N6O.C14H17ClN4O3.2C9H9ClN4O.C8H5Cl2N3O.C8H7N3O3.C6H9N3O2.C6H10O3.C3H7N.HI/c1-14-9-15(2)11-17(10-14)26-19-12-20(29(6)23(32)33-24(3,4)5)30-21(28-19)18(13-25-30)22(31)27-16-7-8-16;1-13-8-14(2)10-16(9-13)24-18-11-19(26(7)21(29)30-22(4,5)6)27-20(25-18)17(12-23-27)15(3)28;2*1-12-7-13(2)9-14(8-12)23-16-10-17(25(6)20(29)30-21(3,4)5)26-18(24-16)15(11-22-26)19(27)28;1-11-6-12(2)8-14(7-11)22-16-9-17(20-3)25-18(24-16)15(10-21-25)19(26)23-13-4-5-13;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;2*1-5(15)6-4-12-14-8(11-2)3-7(10)13-9(6)14;1-4(14)5-3-11-13-7(10)2-6(9)12-8(5)13;1-4(12)5-3-9-11-7(14)2-6(13)10-8(5)11;1-2-11-6(10)4-3-8-9-5(4)7;1-3-9-6(8)4-5(2)7;4-3-1-2-3;/h9-13,16H,7-8H2,1-6H3,(H,26,28)(H,27,31);8-12H,1-7H3,(H,24,25);2*7-11H,1-6H3,(H,23,24)(H,27,28);6-10,13,20H,4-5H2,1-3H3,(H,22,24)(H,23,26);6-7H,1-5H3;2*3-4,11H,1-2H3;2-3H,1H3;2-3,14H,1H3,(H,10,13);3H,2H2,1H3,(H3,7,8,9);3-4H2,1-2H3;3H,1-2,4H2;1H/p-1
InChIKeyZJGRYBQAPYTEDY-UHFFFAOYSA-M
MW3699.97 g/mol
LogP26.55
Rot. Bonds35

About 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

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 (PubChem CID 159522575) has the molecular formula C170H202Cl5IN49O29- and a molecular weight of 3699.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159522575
Molecular FormulaC170H202Cl5IN49O29-
Molecular Weight3699.97 g/mol
Exact Mass3695.33
IUPAC Name3-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
SMILESCC(=O)c1cnn2c(Cl)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cc(C)cc(C)c3)nc12.CC(=O)c1cnn2c(O)cc(=O)[nH]c12.CCOC(=O)CC(C)=O.CCOC(=O)c1cn[nH]c1N.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Nc2cc(C)cc(C)c2)nc2c(C(=O)NC3CC3)cnn12.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC4)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.NC1CC1.[I-]
InChIInChI=1S/C24H30N6O3.C22H27N5O3.2C21H25N5O4.C19H22N6O.C14H17ClN4O3.2C9H9ClN4O.C8H5Cl2N3O.C8H7N3O3.C6H9N3O2.C6H10O3.C3H7N.HI/c1-14-9-15(2)11-17(10-14)26-19-12-20(29(6)23(32)33-24(3,4)5)30-21(28-19)18(13-25-30)22(31)27-16-7-8-16;1-13-8-14(2)10-16(9-13)24-18-11-19(26(7)21(29)30-22(4,5)6)27-20(25-18)17(12-23-27)15(3)28;2*1-12-7-13(2)9-14(8-12)23-16-10-17(25(6)20(29)30-21(3,4)5)26-18(24-16)15(11-22-26)19(27)28;1-11-6-12(2)8-14(7-11)22-16-9-17(20-3)25-18(24-16)15(10-21-25)19(26)23-13-4-5-13;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;2*1-5(15)6-4-12-14-8(11-2)3-7(10)13-9(6)14;1-4(14)5-3-11-13-7(10)2-6(9)12-8(5)13;1-4(12)5-3-9-11-7(14)2-6(13)10-8(5)11;1-2-11-6(10)4-3-8-9-5(4)7;1-3-9-6(8)4-5(2)7;4-3-1-2-3;/h9-13,16H,7-8H2,1-6H3,(H,26,28)(H,27,31);8-12H,1-7H3,(H,24,25);2*7-11H,1-6H3,(H,23,24)(H,27,28);6-10,13,20H,4-5H2,1-3H3,(H,22,24)(H,23,26);6-7H,1-5H3;2*3-4,11H,1-2H3;2-3H,1H3;2-3,14H,1H3,(H,10,13);3H,2H2,1H3,(H3,7,8,9);3-4H2,1-2H3;3H,1-2,4H2;1H/p-1
InChIKeyZJGRYBQAPYTEDY-UHFFFAOYSA-M
XLogP26.55
TPSA971.65 Ų
H-Bond Donors17
H-Bond Acceptors67
Rotatable Bonds35
Heavy Atoms254
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003699.97
LogP ≤ 526.55
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cnn2c(Cl)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cc(C)cc(C)c3)nc12.CC(=O)c1cnn2c(O)cc(=O)[nH]c12.CCOC(=O)CC(C)=O.CCOC(=O)c1cn[nH]c1N.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Nc2cc(C)cc(C)c2)nc2c(C(=O)NC3CC3)cnn12.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC4)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.NC1CC1.[I-].
What is the InChIKey of 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?
The InChIKey is ZJGRYBQAPYTEDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N6O3.C22H27N5O3.2C21H25N5O4.C19H22N6O.C14H17ClN4O3.2C9H9ClN4O.C8H5Cl2N3O.C8H7N3O3.C6H9N3O2.C6H10O3.C3H7N.HI/c1-14-9-15(2)11-17(10-14)26-19-12-20(29(6)23(32)33-24(3,4)5)30-21(28-19)18(13-25-30)22(31)27-16-7-8-16;1-13-8-14(2)10-16(9-13)24-18-11-19(26(7)21(29)30-22(4,5)6)27-20(25-18)17(12-23-27)15(3)28;2*1-12-7-13(2)9-14(8-12)23-16-10-17(25(6)20(29)30-21(3,4)5)26-18(24-16)15(11-22-26)19(27)28;1-11-6-12(2)8-14(7-11)22-16-9-17(20-3)25-18(24-16)15(10-21-25)19(26)23-13-4-5-13;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;2*1-5(15)6-4-12-14-8(11-2)3-7(10)13-9(6)14;1-4(14)5-3-11-13-7(10)2-6(9)12-8(5)13;1-4(12)5-3-9-11-7(14)2-6(13)10-8(5)11;1-2-11-6(10)4-3-8-9-5(4)7;1-3-9-6(8)4-5(2)7;4-3-1-2-3;/h9-13,16H,7-8H2,1-6H3,(H,26,28)(H,27,31);8-12H,1-7H3,(H,24,25);2*7-11H,1-6H3,(H,23,24)(H,27,28);6-10,13,20H,4-5H2,1-3H3,(H,22,24)(H,23,26);6-7H,1-5H3;2*3-4,11H,1-2H3;2-3H,1H3;2-3,14H,1H3,(H,10,13);3H,2H2,1H3,(H3,7,8,9);3-4H2,1-2H3;3H,1-2,4H2;1H/p-1.
What are the key properties of 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?
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 has a molecular weight of 3699.97 g/mol, XLogP of 26.55, 35 rotatable bonds, 17 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159522575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).