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

C22H26ClF3N4O3 — CID 1127922

IUPAC[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C22H26ClF3N4O3/c1-12-6-8-29(9-7-12)21(31)19-18(23)20-27-14(11-17(22(24,25)26)30(20)28-19)13-4-5-15(32-2)16(10-13)33-3/h4-5,10,12,14,17,27H,6-9,11H2,1-3H3/t14-,17-/m1/s1
InChIKeyOOJPENVCNSERCZ-RHSMWYFYSA-N
MW486.92 g/mol
LogP5.09
Rot. Bonds4

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

[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 1127922) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID1127922
Molecular FormulaC22H26ClF3N4O3
Molecular Weight486.92 g/mol
Exact Mass486.16
IUPAC Name[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C22H26ClF3N4O3/c1-12-6-8-29(9-7-12)21(31)19-18(23)20-27-14(11-17(22(24,25)26)30(20)28-19)13-4-5-15(32-2)16(10-13)33-3/h4-5,10,12,14,17,27H,6-9,11H2,1-3H3/t14-,17-/m1/s1
InChIKeyOOJPENVCNSERCZ-RHSMWYFYSA-N
XLogP5.09
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135593771
(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136764281
(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135608628
[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 136853641
(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013251
[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1042235
(5R,7R)-N-benzyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127935
(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127961
[(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,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013781
(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014039
3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884237

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 1127922) is [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3N2)cc1OC.
What is the InChIKey of [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is OOJPENVCNSERCZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-12-6-8-29(9-7-12)21(31)19-18(23)20-27-14(11-17(22(24,25)26)30(20)28-19)13-4-5-15(32-2)16(10-13)33-3/h4-5,10,12,14,17,27H,6-9,11H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 486.92 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 1127922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).