N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H18BrF3N4O — CID 3133653

IUPACN-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C21H18BrF3N4O/c22-17-18(20(30)26-12-13-7-3-1-4-8-13)28-29-16(21(23,24)25)11-15(27-19(17)29)14-9-5-2-6-10-14/h1-10,15-16,27H,11-12H2,(H,26,30)
InChIKeyQPDJGJMQLRHQFQ-UHFFFAOYSA-N
MW479.30 g/mol
LogP5.24
Rot. Bonds4

About N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133653) has the molecular formula C21H18BrF3N4O and a molecular weight of 479.30 g/mol. Its IUPAC name is N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133653
Molecular FormulaC21H18BrF3N4O
Molecular Weight479.30 g/mol
Exact Mass478.06
IUPAC NameN-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C21H18BrF3N4O/c22-17-18(20(30)26-12-13-7-3-1-4-8-13)28-29-16(21(23,24)25)11-15(27-19(17)29)14-9-5-2-6-10-14/h1-10,15-16,27H,11-12H2,(H,26,30)
InChIKeyQPDJGJMQLRHQFQ-UHFFFAOYSA-N
XLogP5.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-butyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1921960
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CID 2981585
5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3200320
N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155525757
3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2058816
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659612
5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2984299
[4-(Diphenylmethyl)piperazin-1-yl][5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4523414
3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 644416
5-(4-Bromo-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 647854
5-(4-bromophenyl)-N-(pyridin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884077
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884407

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133653) is N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccccc1)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F.
What is the InChIKey of N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QPDJGJMQLRHQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O/c22-17-18(20(30)26-12-13-7-3-1-4-8-13)28-29-16(21(23,24)25)11-15(27-19(17)29)14-9-5-2-6-10-14/h1-10,15-16,27H,11-12H2,(H,26,30).
What are the key properties of N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 479.30 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).