tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate

C26H31F3N4O4 — CID 140622517

IUPACtert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1OC
InChIInChI=1S/C26H31F3N4O4/c1-15-11-17(9-10-32(15)24(34)37-25(2,3)4)19-14-23-30-18(13-22(26(27,28)29)33(23)31-19)16-7-8-20(35-5)21(12-16)36-6/h7-8,12-15,17H,9-11H2,1-6H3
InChIKeyIKJVBERJLIYGKQ-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 140622517) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID140622517
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Nametert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1OC
InChIInChI=1S/C26H31F3N4O4/c1-15-11-17(9-10-32(15)24(34)37-25(2,3)4)19-14-23-30-18(13-22(26(27,28)29)33(23)31-19)16-7-8-20(35-5)21(12-16)36-6/h7-8,12-15,17H,9-11H2,1-6H3
InChIKeyIKJVBERJLIYGKQ-UHFFFAOYSA-N
XLogP5.94
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
Pyrazolo[1,5-a]-1,3,5-triazine, 12-42
CID 42618204
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
(5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone
CID 649451
Methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
5-(3,4-Dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1241324
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate (CID 140622517) is tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate is COc1ccc(-c2cc(C(F)(F)F)n3nc(C4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1OC.
What is the InChIKey of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is IKJVBERJLIYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-15-11-17(9-10-32(15)24(34)37-25(2,3)4)19-14-23-30-18(13-22(26(27,28)29)33(23)31-19)16-7-8-20(35-5)21(12-16)36-6/h7-8,12-15,17H,9-11H2,1-6H3.
What are the key properties of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 520.55 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 140622517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).