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

C25H23F6N3O — CID 148932791

IUPAC3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(C)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F6N3O/c1-23(2,16-8-10-17(11-9-16)24(26,27)28)13-20(35)18-14-32-34-21(25(29,30)31)12-19(33-22(18)34)15-6-4-3-5-7-15/h3-11,14,19,21,33H,12-13H2,1-2H3
InChIKeyPMGQMPAJGQGZNR-UHFFFAOYSA-N
MW495.47 g/mol
LogP7.11
Rot. Bonds5

About 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

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 (PubChem CID 148932791) has the molecular formula C25H23F6N3O and a molecular weight of 495.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID148932791
Molecular FormulaC25H23F6N3O
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC Name3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(C)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F6N3O/c1-23(2,16-8-10-17(11-9-16)24(26,27)28)13-20(35)18-14-32-34-21(25(29,30)31)12-19(33-22(18)34)15-6-4-3-5-7-15/h3-11,14,19,21,33H,12-13H2,1-2H3
InChIKeyPMGQMPAJGQGZNR-UHFFFAOYSA-N
XLogP7.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160957302
1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 159265968
(7R)-N-[2-(4-tert-butylphenyl)ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507359
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
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
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 159624761
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126936
(7S)-N-[2-methyl-1-[(5-methylpyrazin-2-yl)methylamino]propan-2-yl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507299
[(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
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is PMGQMPAJGQGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O/c1-23(2,16-8-10-17(11-9-16)24(26,27)28)13-20(35)18-14-32-34-21(25(29,30)31)12-19(33-22(18)34)15-6-4-3-5-7-15/h3-11,14,19,21,33H,12-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 495.47 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148932791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).