tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine

C75H88BClN18O9S — CID 159856217

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine
SMILESC.C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(S(=O)(=O)O)cc1.Nc1cc(-c2cn[nH]c2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(-c2cn[nH]c2)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C20H20N6O.C17H17ClN4O.C15H12N6.C14H23BN2O4.C7H8O3S.2CH4/c21-19-10-16(14-11-22-23-12-14)15-5-4-13(9-17(15)25-19)18-6-7-24-26(18)20-3-1-2-8-27-20;18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;16-15-6-12(10-7-18-19-8-10)11-2-1-9(5-14(11)20-15)13-3-4-17-21-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-6-2-4-7(5-3-6)11(8,9)10;;/h4-7,9-12,20H,1-3,8H2,(H2,21,25)(H,22,23);4-7,9-10,17H,1-3,8H2,(H2,19,21);1-8H,(H2,16,20)(H,17,21)(H,18,19);8-9H,1-7H3;2-5H,1H3,(H,8,9,10);2*1H4
InChIKeyWTOMUAFEZQNNNY-UHFFFAOYSA-N
MW1463.98 g/mol
LogP14.88
Rot. Bonds9

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine (PubChem CID 159856217) has the molecular formula C75H88BClN18O9S and a molecular weight of 1463.98 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine
PubChem CID159856217
Molecular FormulaC75H88BClN18O9S
Molecular Weight1463.98 g/mol
Exact Mass1462.65
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine
SMILESC.C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(S(=O)(=O)O)cc1.Nc1cc(-c2cn[nH]c2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(-c2cn[nH]c2)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C20H20N6O.C17H17ClN4O.C15H12N6.C14H23BN2O4.C7H8O3S.2CH4/c21-19-10-16(14-11-22-23-12-14)15-5-4-13(9-17(15)25-19)18-6-7-24-26(18)20-3-1-2-8-27-20;18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;16-15-6-12(10-7-18-19-8-10)11-2-1-9(5-14(11)20-15)13-3-4-17-21-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-6-2-4-7(5-3-6)11(8,9)10;;/h4-7,9-12,20H,1-3,8H2,(H2,21,25)(H,22,23);4-7,9-10,17H,1-3,8H2,(H2,19,21);1-8H,(H2,16,20)(H,17,21)(H,18,19);8-9H,1-7H3;2-5H,1H3,(H,8,9,10);2*1H4
InChIKeyWTOMUAFEZQNNNY-UHFFFAOYSA-N
XLogP14.88
TPSA373.82 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.98
LogP ≤ 514.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine
CID 159518834
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine
CID 167670636
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine
CID 167687550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine (CID 159856217) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine is C.C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(S(=O)(=O)O)cc1.Nc1cc(-c2cn[nH]c2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(-c2cn[nH]c2)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine?
The InChIKey is WTOMUAFEZQNNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O.C17H17ClN4O.C15H12N6.C14H23BN2O4.C7H8O3S.2CH4/c21-19-10-16(14-11-22-23-12-14)15-5-4-13(9-17(15)25-19)18-6-7-24-26(18)20-3-1-2-8-27-20;18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;16-15-6-12(10-7-18-19-8-10)11-2-1-9(5-14(11)20-15)13-3-4-17-21-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-6-2-4-7(5-3-6)11(8,9)10;;/h4-7,9-12,20H,1-3,8H2,(H2,21,25)(H,22,23);4-7,9-10,17H,1-3,8H2,(H2,19,21);1-8H,(H2,16,20)(H,17,21)(H,18,19);8-9H,1-7H3;2-5H,1H3,(H,8,9,10);2*1H4.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine has a molecular weight of 1463.98 g/mol, XLogP of 14.88, 9 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;4-methylbenzenesulfonic acid;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrazol-4-yl)quinolin-2-amine;4-(1H-pyrazol-4-yl)-7-(1H-pyrazol-5-yl)quinolin-2-amine is sourced from PubChem (CID 159856217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).