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

C21H23Cl2F3N4O — CID 2884677

IUPAC[3-chloro-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)c1nn2c(c1Cl)NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C21H23Cl2F3N4O/c1-11-4-3-5-12(2)29(11)20(31)18-17(23)19-27-15(13-6-8-14(22)9-7-13)10-16(21(24,25)26)30(19)28-18/h6-9,11-12,15-16,27H,3-5,10H2,1-2H3
InChIKeyWXZKGKOOZBXROH-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.25
Rot. Bonds2

About [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone

[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 2884677) has the molecular formula C21H23Cl2F3N4O and a molecular weight of 475.34 g/mol. Its IUPAC name is [3-chloro-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[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID2884677
Molecular FormulaC21H23Cl2F3N4O
Molecular Weight475.34 g/mol
Exact Mass474.12
IUPAC Name[3-chloro-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)c1nn2c(c1Cl)NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C21H23Cl2F3N4O/c1-11-4-3-5-12(2)29(11)20(31)18-17(23)19-27-15(13-6-8-14(22)9-7-13)10-16(21(24,25)26)30(19)28-18/h6-9,11-12,15-16,27H,3-5,10H2,1-2H3
InChIKeyWXZKGKOOZBXROH-UHFFFAOYSA-N
XLogP6.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993654
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 5215981
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127837
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127825
azepan-1-yl-[(5S,7S)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1127832
azepan-1-yl-[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3133962
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127632
[(5R,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1018823
[(5S,7S)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1367928
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3133889
3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133669
(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126571

Frequently Asked Questions

What is the IUPAC name of [3-chloro-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 [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) is [3-chloro-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 [3-chloro-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 [3-chloro-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)c1nn2c(c1Cl)NC(c1ccc(Cl)cc1)CC2C(F)(F)F.
What is the InChIKey of [3-chloro-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 WXZKGKOOZBXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F3N4O/c1-11-4-3-5-12(2)29(11)20(31)18-17(23)19-27-15(13-6-8-14(22)9-7-13)10-16(21(24,25)26)30(19)28-18/h6-9,11-12,15-16,27H,3-5,10H2,1-2H3.
What are the key properties of [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
[3-chloro-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 475.34 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-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 2884677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).