2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate

C47H41BrCl2N14O3 — CID 159989135

IUPAC2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1CBr.NCCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3Cc4cc(Cl)ccc4C3=O)nc12
InChIInChI=1S/C23H18ClN7O.C15H15N7.C9H8BrClO2/c24-15-2-4-16-14(9-15)11-30(23(16)32)7-8-31-12-18-17-3-1-13(19-5-6-26-28-19)10-20(17)27-22(25)21(18)29-31;16-4-6-22-8-11-10-2-1-9(12-3-5-18-20-12)7-13(10)19-15(17)14(11)21-22;1-13-9(12)8-3-2-7(11)4-6(8)5-10/h1-6,9-10,12H,7-8,11H2,(H2,25,27)(H,26,28);1-3,5,7-8H,4,6,16H2,(H2,17,19)(H,18,20);2-4H,5H2,1H3
InChIKeyOGSLSZZSAWKGCB-UHFFFAOYSA-N
MW1000.75 g/mol
LogP8.40
Rot. Bonds9

About 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate

2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate (PubChem CID 159989135) has the molecular formula C47H41BrCl2N14O3 and a molecular weight of 1000.75 g/mol. Its IUPAC name is 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate.

Molecular Properties

Compound Name2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate
PubChem CID159989135
Molecular FormulaC47H41BrCl2N14O3
Molecular Weight1000.75 g/mol
Exact Mass998.20
IUPAC Name2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1CBr.NCCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3Cc4cc(Cl)ccc4C3=O)nc12
InChIInChI=1S/C23H18ClN7O.C15H15N7.C9H8BrClO2/c24-15-2-4-16-14(9-15)11-30(23(16)32)7-8-31-12-18-17-3-1-13(19-5-6-26-28-19)10-20(17)27-22(25)21(18)29-31;16-4-6-22-8-11-10-2-1-9(12-3-5-18-20-12)7-13(10)19-15(17)14(11)21-22;1-13-9(12)8-3-2-7(11)4-6(8)5-10/h1-6,9-10,12H,7-8,11H2,(H2,25,27)(H,26,28);1-3,5,7-8H,4,6,16H2,(H2,17,19)(H,18,20);2-4H,5H2,1H3
InChIKeyOGSLSZZSAWKGCB-UHFFFAOYSA-N
XLogP8.40
TPSA243.45 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.75
LogP ≤ 58.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate with MolForge

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Related Compounds

2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-6-fluoro-3H-isoindol-1-one;methyl 2-(bromomethyl)-5-fluorobenzoate
CID 158305136
N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-N-methylbenzamide;benzoic acid;2-[2-(methylamino)ethyl]-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine
CID 159591118
2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]ethyl]-6-fluoro-3H-isoindol-1-one;methyl 2-(bromomethyl)-5-fluorobenzoate
CID 159885792
2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-3H-isoindol-1-one;methyl 2-(bromomethyl)benzoate
CID 160092338
5-(6-chloro-1H-indazol-4-yl)-N-methylpyridin-2-amine;N-[4-(6-chloro-1H-indazol-4-yl)phenyl]-N-methylmethanesulfonamide;N-[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]-N-methylmethanesulfonamide;6-chloro-N-(2-methylpropyl)-1H-indazole-4-carboxamide;methyl 4-(6-chloro-1H-indazol-4-yl)benzoate
CID 160193910
N-benzyl-6-chloro-1H-indazole-4-carboxamide;5-(6-chloro-1H-indazol-4-yl)-N-methylpyridin-2-amine;N-[4-(6-chloro-1H-indazol-4-yl)phenyl]-N-methylmethanesulfonamide;6-chloro-N-(2-methylpropyl)-1H-indazole-4-carboxamide;methyl 4-(6-chloro-1H-indazol-4-yl)benzoate
CID 161287407

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate?
The IUPAC name of 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate (CID 159989135) is 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate.
What is the SMILES notation for 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate?
The canonical SMILES for 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1CBr.NCCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3Cc4cc(Cl)ccc4C3=O)nc12.
What is the InChIKey of 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate?
The InChIKey is OGSLSZZSAWKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O.C15H15N7.C9H8BrClO2/c24-15-2-4-16-14(9-15)11-30(23(16)32)7-8-31-12-18-17-3-1-13(19-5-6-26-28-19)10-20(17)27-22(25)21(18)29-31;16-4-6-22-8-11-10-2-1-9(12-3-5-18-20-12)7-13(10)19-15(17)14(11)21-22;1-13-9(12)8-3-2-7(11)4-6(8)5-10/h1-6,9-10,12H,7-8,11H2,(H2,25,27)(H,26,28);1-3,5,7-8H,4,6,16H2,(H2,17,19)(H,18,20);2-4H,5H2,1H3.
What are the key properties of 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate?
2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate has a molecular weight of 1000.75 g/mol, XLogP of 8.40, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine;2-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]-5-chloro-3H-isoindol-1-one;methyl 2-(bromomethyl)-4-chlorobenzoate is sourced from PubChem (CID 159989135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).