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

C20H14BrF3N4OS — CID 4224666

IUPACN-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C20H14BrF3N4OS/c1-27(11-12-6-3-2-4-7-12)19(29)17-16(21)18-25-13(14-8-5-9-30-14)10-15(20(22,23)24)28(18)26-17/h2-10H,11H2,1H3
InChIKeyHFSODCWVJIIDIX-UHFFFAOYSA-N
MW495.32 g/mol
LogP5.51
Rot. Bonds4

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

N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4224666) has the molecular formula C20H14BrF3N4OS and a molecular weight of 495.32 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4224666
Molecular FormulaC20H14BrF3N4OS
Molecular Weight495.32 g/mol
Exact Mass494.00
IUPAC NameN-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C20H14BrF3N4OS/c1-27(11-12-6-3-2-4-7-12)19(29)17-16(21)18-25-13(14-8-5-9-30-14)10-15(20(22,23)24)28(18)26-17/h2-10H,11H2,1H3
InChIKeyHFSODCWVJIIDIX-UHFFFAOYSA-N
XLogP5.51
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4520457
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5008831
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1101989
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17023519
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 11190973
3-bromo-N,5-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19441150
3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1102003
N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19335068
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-benzyl-N-methyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 17095482
2-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 754784
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1365389

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4224666) is N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br.
What is the InChIKey of N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HFSODCWVJIIDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4OS/c1-27(11-12-6-3-2-4-7-12)19(29)17-16(21)18-25-13(14-8-5-9-30-14)10-15(20(22,23)24)28(18)26-17/h2-10H,11H2,1H3.
What are the key properties of N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 495.32 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4224666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).