N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H17BrF3N5O3 — CID 171927584

IUPACN-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)c1cnn2cc(Cc3ccc(Br)cc3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16BrN5O.C2HF3O2/c17-13-3-1-11(2-4-13)7-12-8-20-15-14(9-21-22(15)10-12)16(23)19-6-5-18;3-2(4,5)1(6)7/h1-4,8-10H,5-7,18H2,(H,19,23);(H,6,7)
InChIKeyARNFKHGRIGNFJE-UHFFFAOYSA-N
MW488.26 g/mol
LogP2.40
Rot. Bonds5

About N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171927584) has the molecular formula C18H17BrF3N5O3 and a molecular weight of 488.26 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171927584
Molecular FormulaC18H17BrF3N5O3
Molecular Weight488.26 g/mol
Exact Mass487.05
IUPAC NameN-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)c1cnn2cc(Cc3ccc(Br)cc3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16BrN5O.C2HF3O2/c17-13-3-1-11(2-4-13)7-12-8-20-15-14(9-21-22(15)10-12)16(23)19-6-5-18;3-2(4,5)1(6)7/h1-4,8-10H,5-7,18H2,(H,19,23);(H,6,7)
InChIKeyARNFKHGRIGNFJE-UHFFFAOYSA-N
XLogP2.40
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-bromophenyl)methyl]-N-[2-(2,3-dihydroxypropoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 25072782
6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 25072470
6-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 59822824
6-(aminomethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 114514794
6-bromo-N-(2-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 111432963
6-(2-aminoethyl)-N-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167763963
6-(diethylaminomethyl)-N-(2-pyrazol-1-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56700485
N-(2-aminoethyl)-2-(4-bromophenoxy)acetamide;hydrochloride
CID 119382433
6-bromo-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2978702
6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 74231241
N-(2-aminoethyl)-2-(4-benzylphenoxy)acetamide
CID 62275392
3-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-amine
CID 117103482

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 171927584) is N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is NCCNC(=O)c1cnn2cc(Cc3ccc(Br)cc3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ARNFKHGRIGNFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O.C2HF3O2/c17-13-3-1-11(2-4-13)7-12-8-20-15-14(9-21-22(15)10-12)16(23)19-6-5-18;3-2(4,5)1(6)7/h1-4,8-10H,5-7,18H2,(H,19,23);(H,6,7).
What are the key properties of N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[(4-bromophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).