2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid

C88H99BBr2F9N17O10 — CID 163616874

IUPAC2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCCOC(=O)C/C(=C/N(C)C)C(C)=O.CCOC(=O)c1cnc2cc(Br)nn2c1C.Cc1c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)O)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.NCCC1CCN(Cc2ccccc2)CC1.Nc1cc(Br)[nH]n1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O.C15H10F3N3O2.C14H22N2.C10H10BrN3O2.C10H17NO3.C7H6BF3O2.C3H4BrN3/c1-20-25(18-34-27-17-26(35-37(20)27)23-8-5-9-24(16-23)29(30,31)32)28(38)33-13-10-21-11-14-36(15-12-21)19-22-6-3-2-4-7-22;1-8-11(14(22)23)7-19-13-6-12(20-21(8)13)9-3-2-4-10(5-9)15(16,17)18;15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14;1-3-16-10(15)7-5-12-9-4-8(11)13-14(9)6(7)2;1-5-14-10(13)6-9(8(2)12)7-11(3)4;9-7(10,11)5-2-1-3-6(4-5)8(12)13;4-2-1-3(5)7-6-2/h2-9,16-18,21H,10-15,19H2,1H3,(H,33,38);2-7H,1H3,(H,22,23);1-5,13H,6-12,15H2;4-5H,3H2,1-2H3;7H,5-6H2,1-4H3;1-4,12-13H;1H,(H3,5,6,7)/b;;;;9-7-;;
InChIKeyHKSQKHHUGVMZLH-BQERTEEYSA-N
MW1896.47 g/mol
LogP15.52
Rot. Bonds21

About 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid

2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 163616874) has the molecular formula C88H99BBr2F9N17O10 and a molecular weight of 1896.47 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID163616874
Molecular FormulaC88H99BBr2F9N17O10
Molecular Weight1896.47 g/mol
Exact Mass1893.61
IUPAC Name2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCCOC(=O)C/C(=C/N(C)C)C(C)=O.CCOC(=O)c1cnc2cc(Br)nn2c1C.Cc1c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)O)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.NCCC1CCN(Cc2ccccc2)CC1.Nc1cc(Br)[nH]n1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O.C15H10F3N3O2.C14H22N2.C10H10BrN3O2.C10H17NO3.C7H6BF3O2.C3H4BrN3/c1-20-25(18-34-27-17-26(35-37(20)27)23-8-5-9-24(16-23)29(30,31)32)28(38)33-13-10-21-11-14-36(15-12-21)19-22-6-3-2-4-7-22;1-8-11(14(22)23)7-19-13-6-12(20-21(8)13)9-3-2-4-10(5-9)15(16,17)18;15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14;1-3-16-10(15)7-5-12-9-4-8(11)13-14(9)6(7)2;1-5-14-10(13)6-9(8(2)12)7-11(3)4;9-7(10,11)5-2-1-3-6(4-5)8(12)13;4-2-1-3(5)7-6-2/h2-9,16-18,21H,10-15,19H2,1H3,(H,33,38);2-7H,1H3,(H,22,23);1-5,13H,6-12,15H2;4-5H,3H2,1-2H3;7H,5-6H2,1-4H3;1-4,12-13H;1H,(H3,5,6,7)/b;;;;9-7-;;
InChIKeyHKSQKHHUGVMZLH-BQERTEEYSA-N
XLogP15.52
TPSA357.54 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.47
LogP ≤ 515.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid with MolForge

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Related Compounds

2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;N,N-dihydroxy-3-(trifluoromethyl)aniline;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 157877541
[4-[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-hydroxypiperidin-4-yl)methanone;[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[7-amino-5-[1-(4-hydroxypiperidine-4-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 159501465
tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde
CID 159996457
lithium;1-benzyl-4-N-(2-fluoroethyl)-4-N-methyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-4,5-dicarboxamide;1-benzyl-5-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylic acid;(111C)ethane;ethyl 1-benzyl-5-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate;4-N-(2-fluoroethyl)-4-N-methyl-1-(111C)methyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-4,5-dicarboxamide;4-N-(2-fluoroethyl)-4-N-methyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide;2-fluoro-N-methylethanamine;methane;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydroxide;hydrate;hydrochloride
CID 157169413
2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2,4-difluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide;2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 158605381
1-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,2-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162133809

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid (CID 163616874) is 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid is CCOC(=O)C/C(=C/N(C)C)C(C)=O.CCOC(=O)c1cnc2cc(Br)nn2c1C.Cc1c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)O)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.NCCC1CCN(Cc2ccccc2)CC1.Nc1cc(Br)[nH]n1.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is HKSQKHHUGVMZLH-BQERTEEYSA-N. The full InChI is InChI=1S/C29H30F3N5O.C15H10F3N3O2.C14H22N2.C10H10BrN3O2.C10H17NO3.C7H6BF3O2.C3H4BrN3/c1-20-25(18-34-27-17-26(35-37(20)27)23-8-5-9-24(16-23)29(30,31)32)28(38)33-13-10-21-11-14-36(15-12-21)19-22-6-3-2-4-7-22;1-8-11(14(22)23)7-19-13-6-12(20-21(8)13)9-3-2-4-10(5-9)15(16,17)18;15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14;1-3-16-10(15)7-5-12-9-4-8(11)13-14(9)6(7)2;1-5-14-10(13)6-9(8(2)12)7-11(3)4;9-7(10,11)5-2-1-3-6(4-5)8(12)13;4-2-1-3(5)7-6-2/h2-9,16-18,21H,10-15,19H2,1H3,(H,33,38);2-7H,1H3,(H,22,23);1-5,13H,6-12,15H2;4-5H,3H2,1-2H3;7H,5-6H2,1-4H3;1-4,12-13H;1H,(H3,5,6,7)/b;;;;9-7-;;.
What are the key properties of 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid?
2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1896.47 g/mol, XLogP of 15.52, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)ethanamine;N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;5-bromo-1H-pyrazol-3-amine;ethyl 2-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxopentanoate;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;[3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 163616874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).