2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

C21H20ClF3N4O — CID 95801779

IUPAC2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc2nc([C@H]3CCCN(C(=O)Cc4cccc(Cl)c4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H20ClF3N4O/c1-13-8-19-26-17(11-18(21(23,24)25)29(19)27-13)15-5-3-7-28(12-15)20(30)10-14-4-2-6-16(22)9-14/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3/t15-/m0/s1
InChIKeyNZDFDWLWEDUIOZ-HNNXBMFYSA-N
MW436.87 g/mol
LogP4.66
Rot. Bonds3

About 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 95801779) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID95801779
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc2nc([C@H]3CCCN(C(=O)Cc4cccc(Cl)c4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H20ClF3N4O/c1-13-8-19-26-17(11-18(21(23,24)25)29(19)27-13)15-5-3-7-28(12-15)20(30)10-14-4-2-6-16(22)9-14/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3/t15-/m0/s1
InChIKeyNZDFDWLWEDUIOZ-HNNXBMFYSA-N
XLogP4.66
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801796
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95801662
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960
8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
CID 95801734
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220919
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 95801688
2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 7451312
(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 95801696
[3-(dimethylamino)phenyl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801664

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 95801779) is 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is Cc1cc2nc([C@H]3CCCN(C(=O)Cc4cccc(Cl)c4)C3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is NZDFDWLWEDUIOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c1-13-8-19-26-17(11-18(21(23,24)25)29(19)27-13)15-5-3-7-28(12-15)20(30)10-14-4-2-6-16(22)9-14/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3/t15-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 436.87 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95801779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).