N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H19BrN6O — CID 122516623

IUPACN-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1Br)c1cnn2ccc(N3CC4CCC3CN4)nc12
InChIInChI=1S/C19H19BrN6O/c20-15-3-1-2-4-16(15)23-19(27)14-10-22-26-8-7-17(24-18(14)26)25-11-12-5-6-13(25)9-21-12/h1-4,7-8,10,12-13,21H,5-6,9,11H2,(H,23,27)
InChIKeyMRIYEKNZMDWZPB-UHFFFAOYSA-N
MW427.31 g/mol
LogP2.68
Rot. Bonds3

About N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516623) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516623
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC NameN-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1Br)c1cnn2ccc(N3CC4CCC3CN4)nc12
InChIInChI=1S/C19H19BrN6O/c20-15-3-1-2-4-16(15)23-19(27)14-10-22-26-8-7-17(24-18(14)26)25-11-12-5-6-13(25)9-21-12/h1-4,7-8,10,12-13,21H,5-6,9,11H2,(H,23,27)
InChIKeyMRIYEKNZMDWZPB-UHFFFAOYSA-N
XLogP2.68
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516595
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516677
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516642
N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263144
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516666
5-(2,6-diazabicyclo[3.2.1]octan-6-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516593
N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263428
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175626399
2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263347
2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 140844654
5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octan-3-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542166
N-pyridazin-3-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71526412

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516623) is N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccccc1Br)c1cnn2ccc(N3CC4CCC3CN4)nc12.
What is the InChIKey of N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MRIYEKNZMDWZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O/c20-15-3-1-2-4-16(15)23-19(27)14-10-22-26-8-7-17(24-18(14)26)25-11-12-5-6-13(25)9-21-12/h1-4,7-8,10,12-13,21H,5-6,9,11H2,(H,23,27).
What are the key properties of N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 427.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).