[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C21H25F3N4O3 — CID 3522476

IUPAC[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC
InChIInChI=1S/C21H25F3N4O3/c1-30-16-7-6-13(10-17(16)31-2)14-11-18(21(22,23)24)28-19(25-14)12-15(26-28)20(29)27-8-4-3-5-9-27/h6-7,10,12,14,18,25H,3-5,8-9,11H2,1-2H3
InChIKeyZKGQFIBTJCMIIB-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.19
Rot. Bonds4

About [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 3522476) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID3522476
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC
InChIInChI=1S/C21H25F3N4O3/c1-30-16-7-6-13(10-17(16)31-2)14-11-18(21(22,23)24)28-19(25-14)12-15(26-28)20(29)27-8-4-3-5-9-27/h6-7,10,12,14,18,25H,3-5,8-9,11H2,1-2H3
InChIKeyZKGQFIBTJCMIIB-UHFFFAOYSA-N
XLogP4.19
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654090
N-(1,3-benzodioxol-5-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659670
3-chloro-N-cyclohexyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113884
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](2-methylpiperidin-1-yl)methanone
CID 2872139
2-(3-Methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983764
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884658
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (2-methoxy-phenyl)-amide
CID 646939
(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 648365
3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654087
5-(3,4-Dimethoxyphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1370112

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 3522476) is [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is ZKGQFIBTJCMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-30-16-7-6-13(10-17(16)31-2)14-11-18(21(22,23)24)28-19(25-14)12-15(26-28)20(29)27-8-4-3-5-9-27/h6-7,10,12,14,18,25H,3-5,8-9,11H2,1-2H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 438.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3522476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).