6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C105H120Cl5N25O13S6 — CID 163779391

IUPAC6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCc1ccc(N)c(SC)c1.CCc1ccc(N)cc1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(SC)c1.CCc1ccc(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc2nc(N)sc2c1.Cn1[nH]c2nc(Cl)cc(Cl)c2c1=O.NC(=O)C1CC1
InChIInChI=1S/C20H23N5O4S.2C16H17ClN4O3S.C16H17ClN4OS.C9H10N2S.C9H13NS.C8H11N.C7H5Cl2N3O.C4H7NO/c1-4-11-5-8-13(15(9-11)30(3,28)29)21-14-10-16(23-19(26)12-6-7-12)22-18-17(14)20(27)25(2)24-18;2*1-4-9-5-6-10(12(7-9)25(3,23)24)18-11-8-13(17)19-15-14(11)16(22)21(2)20-15;1-4-9-5-6-10(12(7-9)23-3)18-11-8-13(17)19-15-14(11)16(22)21(2)20-15;1-2-6-3-4-7-8(5-6)12-9(10)11-7;1-3-7-4-5-8(10)9(6-7)11-2;1-2-7-3-5-8(9)6-4-7;1-12-7(13)5-3(8)2-4(9)10-6(5)11-12;5-4(6)3-1-2-3/h5,8-10,12H,4,6-7H2,1-3H3,(H3,21,22,23,24,26);2*5-8H,4H2,1-3H3,(H2,18,19,20);5-8H,4H2,1-3H3,(H2,18,19,20);3-5H,2H2,1H3,(H2,10,11);4-6H,3,10H2,1-2H3;3-6H,2,9H2,1H3;2H,1H3,(H,10,11);3H,1-2H2,(H2,5,6)
InChIKeyMNIIYKNUUFFBPN-UHFFFAOYSA-N
MW2309.94 g/mol
LogP19.79
Rot. Bonds23

About 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 163779391) has the molecular formula C105H120Cl5N25O13S6 and a molecular weight of 2309.94 g/mol. Its IUPAC name is 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID163779391
Molecular FormulaC105H120Cl5N25O13S6
Molecular Weight2309.94 g/mol
Exact Mass2305.63
IUPAC Name6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCc1ccc(N)c(SC)c1.CCc1ccc(N)cc1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(SC)c1.CCc1ccc(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc2nc(N)sc2c1.Cn1[nH]c2nc(Cl)cc(Cl)c2c1=O.NC(=O)C1CC1
InChIInChI=1S/C20H23N5O4S.2C16H17ClN4O3S.C16H17ClN4OS.C9H10N2S.C9H13NS.C8H11N.C7H5Cl2N3O.C4H7NO/c1-4-11-5-8-13(15(9-11)30(3,28)29)21-14-10-16(23-19(26)12-6-7-12)22-18-17(14)20(27)25(2)24-18;2*1-4-9-5-6-10(12(7-9)25(3,23)24)18-11-8-13(17)19-15-14(11)16(22)21(2)20-15;1-4-9-5-6-10(12(7-9)23-3)18-11-8-13(17)19-15-14(11)16(22)21(2)20-15;1-2-6-3-4-7-8(5-6)12-9(10)11-7;1-3-7-4-5-8(10)9(6-7)11-2;1-2-7-3-5-8(9)6-4-7;1-12-7(13)5-3(8)2-4(9)10-6(5)11-12;5-4(6)3-1-2-3/h5,8-10,12H,4,6-7H2,1-3H3,(H3,21,22,23,24,26);2*5-8H,4H2,1-3H3,(H2,18,19,20);5-8H,4H2,1-3H3,(H2,18,19,20);3-5H,2H2,1H3,(H2,10,11);4-6H,3,10H2,1-2H3;3-6H,2,9H2,1H3;2H,1H3,(H,10,11);3H,1-2H2,(H2,5,6)
InChIKeyMNIIYKNUUFFBPN-UHFFFAOYSA-N
XLogP19.79
TPSA567.08 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002309.94
LogP ≤ 519.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 163779391) is 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CCc1ccc(N)c(SC)c1.CCc1ccc(N)cc1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)c(SC)c1.CCc1ccc(Nc2cc(NC(=O)C3CC3)nc3[nH]n(C)c(=O)c23)c(S(C)(=O)=O)c1.CCc1ccc2nc(N)sc2c1.Cn1[nH]c2nc(Cl)cc(Cl)c2c1=O.NC(=O)C1CC1.
What is the InChIKey of 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is MNIIYKNUUFFBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S.2C16H17ClN4O3S.C16H17ClN4OS.C9H10N2S.C9H13NS.C8H11N.C7H5Cl2N3O.C4H7NO/c1-4-11-5-8-13(15(9-11)30(3,28)29)21-14-10-16(23-19(26)12-6-7-12)22-18-17(14)20(27)25(2)24-18;2*1-4-9-5-6-10(12(7-9)25(3,23)24)18-11-8-13(17)19-15-14(11)16(22)21(2)20-15;1-4-9-5-6-10(12(7-9)23-3)18-11-8-13(17)19-15-14(11)16(22)21(2)20-15;1-2-6-3-4-7-8(5-6)12-9(10)11-7;1-3-7-4-5-8(10)9(6-7)11-2;1-2-7-3-5-8(9)6-4-7;1-12-7(13)5-3(8)2-4(9)10-6(5)11-12;5-4(6)3-1-2-3/h5,8-10,12H,4,6-7H2,1-3H3,(H3,21,22,23,24,26);2*5-8H,4H2,1-3H3,(H2,18,19,20);5-8H,4H2,1-3H3,(H2,18,19,20);3-5H,2H2,1H3,(H2,10,11);4-6H,3,10H2,1-2H3;3-6H,2,9H2,1H3;2H,1H3,(H,10,11);3H,1-2H2,(H2,5,6).
What are the key properties of 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 2309.94 g/mol, XLogP of 19.79, 23 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163779391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).