3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one

C24H23BrF3N3O — CID 159624761

IUPAC3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
SMILESCCC(CC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C24H23BrF3N3O/c1-2-15(17-10-6-7-11-19(17)25)12-21(32)18-14-29-31-22(24(26,27)28)13-20(30-23(18)31)16-8-4-3-5-9-16/h3-11,14-15,20,22,30H,2,12-13H2,1H3
InChIKeyMOIOOTDYMZMFQP-UHFFFAOYSA-N
MW506.37 g/mol
LogP7.07
Rot. Bonds6

About 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one

3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one (PubChem CID 159624761) has the molecular formula C24H23BrF3N3O and a molecular weight of 506.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
PubChem CID159624761
Molecular FormulaC24H23BrF3N3O
Molecular Weight506.37 g/mol
Exact Mass505.10
IUPAC Name3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
SMILESCCC(CC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C24H23BrF3N3O/c1-2-15(17-10-6-7-11-19(17)25)12-21(32)18-14-29-31-22(24(26,27)28)13-20(30-23(18)31)16-8-4-3-5-9-16/h3-11,14-15,20,22,30H,2,12-13H2,1H3
InChIKeyMOIOOTDYMZMFQP-UHFFFAOYSA-N
XLogP7.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.37
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
CID 147516970
3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 148932791
1-[2-oxo-2-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethyl]cyclohexane-1-carboxylic acid
CID 148507986
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 137097479
ethyl (5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135682807
(5R,7S)-5-(4-bromophenyl)-N-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718754
(5S,7S)-5-(4-bromophenyl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718774
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
(5S,7S)-5-(4-bromophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013662
(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1223603
(5S,7R)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136695516

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one (CID 159624761) is 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one is CCC(CC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?
The InChIKey is MOIOOTDYMZMFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N3O/c1-2-15(17-10-6-7-11-19(17)25)12-21(32)18-14-29-31-22(24(26,27)28)13-20(30-23(18)31)16-8-4-3-5-9-16/h3-11,14-15,20,22,30H,2,12-13H2,1H3.
What are the key properties of 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?
3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one has a molecular weight of 506.37 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one is sourced from PubChem (CID 159624761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).