tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C46H58BBrN14O6 — CID 161040786

IUPACtert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC(C)(C)OC(=O)NCCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12.CC(C)(C)OC(=O)NCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.CC1(C)OB(c2ccn[nH]2)OC1(C)C
InChIInChI=1S/C20H23N7O2.C17H20BrN5O2.C9H15BN2O2/c1-20(2,3)29-19(28)22-8-9-27-11-14-13-5-4-12(15-6-7-23-25-15)10-16(13)24-18(21)17(14)26-27;1-17(2,3)25-16(24)20-6-7-23-9-12-11-5-4-10(18)8-13(11)21-15(19)14(12)22-23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h4-7,10-11H,8-9H2,1-3H3,(H2,21,24)(H,22,28)(H,23,25);4-5,8-9H,6-7H2,1-3H3,(H2,19,21)(H,20,24);5-6H,1-4H3,(H,11,12)
InChIKeyUAVVTFZPHCQHNA-UHFFFAOYSA-N
MW993.78 g/mol
LogP7.24
Rot. Bonds8

About tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 161040786) has the molecular formula C46H58BBrN14O6 and a molecular weight of 993.78 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Nametert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID161040786
Molecular FormulaC46H58BBrN14O6
Molecular Weight993.78 g/mol
Exact Mass992.39
IUPAC Nametert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC(C)(C)OC(=O)NCCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12.CC(C)(C)OC(=O)NCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.CC1(C)OB(c2ccn[nH]2)OC1(C)C
InChIInChI=1S/C20H23N7O2.C17H20BrN5O2.C9H15BN2O2/c1-20(2,3)29-19(28)22-8-9-27-11-14-13-5-4-12(15-6-7-23-25-15)10-16(13)24-18(21)17(14)26-27;1-17(2,3)25-16(24)20-6-7-23-9-12-11-5-4-10(18)8-13(11)21-15(19)14(12)22-23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h4-7,10-11H,8-9H2,1-3H3,(H2,21,24)(H,22,28)(H,23,25);4-5,8-9H,6-7H2,1-3H3,(H2,19,21)(H,20,24);5-6H,1-4H3,(H,11,12)
InChIKeyUAVVTFZPHCQHNA-UHFFFAOYSA-N
XLogP7.24
TPSA265.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.78
LogP ≤ 57.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 161040786) is tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(C)(C)OC(=O)NCCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12.CC(C)(C)OC(=O)NCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.CC1(C)OB(c2ccn[nH]2)OC1(C)C.
What is the InChIKey of tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is UAVVTFZPHCQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.C17H20BrN5O2.C9H15BN2O2/c1-20(2,3)29-19(28)22-8-9-27-11-14-13-5-4-12(15-6-7-23-25-15)10-16(13)24-18(21)17(14)26-27;1-17(2,3)25-16(24)20-6-7-23-9-12-11-5-4-10(18)8-13(11)21-15(19)14(12)22-23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h4-7,10-11H,8-9H2,1-3H3,(H2,21,24)(H,22,28)(H,23,25);4-5,8-9H,6-7H2,1-3H3,(H2,19,21)(H,20,24);5-6H,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 993.78 g/mol, XLogP of 7.24, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-[2-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-2-yl]ethyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 161040786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).