azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C20H22BrF3N4O — CID 4177651

IUPACazepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCCC1
InChIInChI=1S/C20H22BrF3N4O/c21-14-7-5-13(6-8-14)15-11-17(20(22,23)24)28-18(25-15)12-16(26-28)19(29)27-9-3-1-2-4-10-27/h5-8,12,15,17,25H,1-4,9-11H2
InChIKeyOVSXGELYDBKUFW-UHFFFAOYSA-N
MW471.32 g/mol
LogP5.32
Rot. Bonds2

About azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 4177651) has the molecular formula C20H22BrF3N4O and a molecular weight of 471.32 g/mol. Its IUPAC name is azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID4177651
Molecular FormulaC20H22BrF3N4O
Molecular Weight471.32 g/mol
Exact Mass470.09
IUPAC Nameazepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCCC1
InChIInChI=1S/C20H22BrF3N4O/c21-14-7-5-13(6-8-14)15-11-17(20(22,23)24)28-18(25-15)12-16(26-28)19(29)27-9-3-1-2-4-10-27/h5-8,12,15,17,25H,1-4,9-11H2
InChIKeyOVSXGELYDBKUFW-UHFFFAOYSA-N
XLogP5.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S,7R)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1042193
[(5S,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1042191
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 3134054
[(5R,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127653
azepan-1-yl-[(5R,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1042222
(5S,7R)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718748
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903
[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1165105
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 135545753
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
[(5R,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1018823

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 4177651) is azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is OVSXGELYDBKUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O/c21-14-7-5-13(6-8-14)15-11-17(20(22,23)24)28-18(25-15)12-16(26-28)19(29)27-9-3-1-2-4-10-27/h5-8,12,15,17,25H,1-4,9-11H2.
What are the key properties of azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 471.32 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 4177651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).