2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C29H33F3N4O — CID 160773868

IUPAC2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)CC4CCN(Cc5ccccc5)CC4)c3N2)cc1
InChIInChI=1S/C29H33F3N4O/c1-2-20-8-10-23(11-9-20)25-17-27(29(30,31)32)36-28(34-25)24(18-33-36)26(37)16-21-12-14-35(15-13-21)19-22-6-4-3-5-7-22/h3-11,18,21,25,27,34H,2,12-17,19H2,1H3
InChIKeyRZRJNJYEIMTXEN-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.59
Rot. Bonds7

About 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 160773868) has the molecular formula C29H33F3N4O and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID160773868
Molecular FormulaC29H33F3N4O
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)CC4CCN(Cc5ccccc5)CC4)c3N2)cc1
InChIInChI=1S/C29H33F3N4O/c1-2-20-8-10-23(11-9-20)25-17-27(29(30,31)32)36-28(34-25)24(18-33-36)26(37)16-21-12-14-35(15-13-21)19-22-6-4-3-5-7-22/h3-11,18,21,25,27,34H,2,12-17,19H2,1H3
InChIKeyRZRJNJYEIMTXEN-UHFFFAOYSA-N
XLogP6.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone 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

(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 159624761
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
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619987
2-(1-adamantyl)-1-[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 147835191
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
(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1223603
ethyl (5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135682807
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786138
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 160773868) is 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)CC4CCN(Cc5ccccc5)CC4)c3N2)cc1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is RZRJNJYEIMTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O/c1-2-20-8-10-23(11-9-20)25-17-27(29(30,31)32)36-28(34-25)24(18-33-36)26(37)16-21-12-14-35(15-13-21)19-22-6-4-3-5-7-22/h3-11,18,21,25,27,34H,2,12-17,19H2,1H3.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 510.60 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 160773868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).