N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H20BrF3N4O — CID 19464037

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)NC(C)C3CC4CCC3C4)c(Br)c2n1
InChIInChI=1S/C18H20BrF3N4O/c1-8-5-13(18(20,21)22)26-16(23-8)14(19)15(25-26)17(27)24-9(2)12-7-10-3-4-11(12)6-10/h5,9-12H,3-4,6-7H2,1-2H3,(H,24,27)
InChIKeyKETBGHSXKSKAFR-UHFFFAOYSA-N
MW445.28 g/mol
LogP4.37
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464037) has the molecular formula C18H20BrF3N4O and a molecular weight of 445.28 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19464037
Molecular FormulaC18H20BrF3N4O
Molecular Weight445.28 g/mol
Exact Mass444.08
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)NC(C)C3CC4CCC3C4)c(Br)c2n1
InChIInChI=1S/C18H20BrF3N4O/c1-8-5-13(18(20,21)22)26-16(23-8)14(19)15(25-26)17(27)24-9(2)12-7-10-3-4-11(12)6-10/h5,9-12H,3-4,6-7H2,1-2H3,(H,24,27)
InChIKeyKETBGHSXKSKAFR-UHFFFAOYSA-N
XLogP4.37
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98121042
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221240
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98331341
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98332874
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98272047
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 129377468
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 98335865
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 129377471
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 98331279
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 98121053
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 98220260

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464037) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)NC(C)C3CC4CCC3C4)c(Br)c2n1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KETBGHSXKSKAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N4O/c1-8-5-13(18(20,21)22)26-16(23-8)14(19)15(25-26)17(27)24-9(2)12-7-10-3-4-11(12)6-10/h5,9-12H,3-4,6-7H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 445.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).