5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H20BrF3N4O — CID 4694397

IUPAC5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2
InChIInChI=1S/C22H20BrF3N4O/c23-16-8-6-15(7-9-16)17-12-19(22(24,25)26)30-20(28-17)13-18(29-30)21(31)27-11-10-14-4-2-1-3-5-14/h1-9,13,17,19,28H,10-12H2,(H,27,31)
InChIKeyPWSTZDFXSVDCHK-UHFFFAOYSA-N
MW493.33 g/mol
LogP5.28
Rot. Bonds5

About 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4694397) has the molecular formula C22H20BrF3N4O and a molecular weight of 493.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4694397
Molecular FormulaC22H20BrF3N4O
Molecular Weight493.33 g/mol
Exact Mass492.08
IUPAC Name5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2
InChIInChI=1S/C22H20BrF3N4O/c23-16-8-6-15(7-9-16)17-12-19(22(24,25)26)30-20(28-17)13-18(29-30)21(31)27-11-10-14-4-2-1-3-5-14/h1-9,13,17,19,28H,10-12H2,(H,27,31)
InChIKeyPWSTZDFXSVDCHK-UHFFFAOYSA-N
XLogP5.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.28
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
5-(4-bromophenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2964186
N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
CID 2981585
5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4614575
5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3200320
US12409171, Name RG-0014039
CID 155424282
3-bromo-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2058816
5-(4-bromophenyl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3123059
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659612
5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1220867
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
[5-(4-Chloro-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimid
CID 3134058

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4694397) is 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCc1ccccc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2.
What is the InChIKey of 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PWSTZDFXSVDCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N4O/c23-16-8-6-15(7-9-16)17-12-19(22(24,25)26)30-20(28-17)13-18(29-30)21(31)27-11-10-14-4-2-1-3-5-14/h1-9,13,17,19,28H,10-12H2,(H,27,31).
What are the key properties of 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).