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

C21H24ClF3N4O — CID 5215981

IUPAC[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCC(C)N1C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H24ClF3N4O/c1-12-4-3-5-13(2)28(12)20(30)17-11-19-26-16(14-6-8-15(22)9-7-14)10-18(21(23,24)25)29(19)27-17/h6-9,11-13,16,18,26H,3-5,10H2,1-2H3
InChIKeyOXRDWATYMRNBEQ-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.60
Rot. Bonds2

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

[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 5215981) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID5215981
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCC(C)N1C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H24ClF3N4O/c1-12-4-3-5-13(2)28(12)20(30)17-11-19-26-16(14-6-8-15(22)9-7-14)10-18(21(23,24)25)29(19)27-17/h6-9,11-13,16,18,26H,3-5,10H2,1-2H3
InChIKeyOXRDWATYMRNBEQ-UHFFFAOYSA-N
XLogP5.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 135545753
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 3134054
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 2884677
[(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 136742950
ethyl 4-[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 136853412
[(2S)-2-methylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136818087
(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853455
(5R,7R)-N-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852938
(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
(5R,7R)-5-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853394
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 5215981) is [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone is CC1CCCC(C)N1C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2.
What is the InChIKey of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is OXRDWATYMRNBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c1-12-4-3-5-13(2)28(12)20(30)17-11-19-26-16(14-6-8-15(22)9-7-14)10-18(21(23,24)25)29(19)27-17/h6-9,11-13,16,18,26H,3-5,10H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 440.90 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 5215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).