N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16BrF3N4O — CID 4520457

IUPACN-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C22H16BrF3N4O/c1-29(13-14-8-4-2-5-9-14)21(31)19-18(23)20-27-16(15-10-6-3-7-11-15)12-17(22(24,25)26)30(20)28-19/h2-12H,13H2,1H3
InChIKeyRXPHNUYJRSNHJE-UHFFFAOYSA-N
MW489.30 g/mol
LogP5.45
Rot. Bonds4

About N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4520457) has the molecular formula C22H16BrF3N4O and a molecular weight of 489.30 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4520457
Molecular FormulaC22H16BrF3N4O
Molecular Weight489.30 g/mol
Exact Mass488.05
IUPAC NameN-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C22H16BrF3N4O/c1-29(13-14-8-4-2-5-9-14)21(31)19-18(23)20-27-16(15-10-6-3-7-11-15)12-17(22(24,25)26)30(20)28-19/h2-12H,13H2,1H3
InChIKeyRXPHNUYJRSNHJE-UHFFFAOYSA-N
XLogP5.45
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4224666
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
N-benzyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1113908
3-bromo-N,5-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19441150
[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 87282324
N-[2-[benzyl(methyl)amino]ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3262968
[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1101598
N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122991
3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221193
N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98117262
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4520457) is N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RXPHNUYJRSNHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O/c1-29(13-14-8-4-2-5-9-14)21(31)19-18(23)20-27-16(15-10-6-3-7-11-15)12-17(22(24,25)26)30(20)28-19/h2-12H,13H2,1H3.
What are the key properties of N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 489.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4520457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).