[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

C19H17F3N4O3 — CID 136596046

IUPAC[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(O)c(O)c3)nc12)N1CCCCC1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)16-9-13(11-4-5-14(27)15(28)8-11)24-17-12(10-23-26(16)17)18(29)25-6-2-1-3-7-25/h4-5,8-10,27-28H,1-3,6-7H2
InChIKeyLQRITWLSGQIIAM-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.45
Rot. Bonds2

About [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 136596046) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
PubChem CID136596046
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(O)c(O)c3)nc12)N1CCCCC1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)16-9-13(11-4-5-14(27)15(28)8-11)24-17-12(10-23-26(16)17)18(29)25-6-2-1-3-7-25/h4-5,8-10,27-28H,1-3,6-7H2
InChIKeyLQRITWLSGQIIAM-UHFFFAOYSA-N
XLogP3.45
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 649451
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 147994914
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6969266
[5-[4-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
ethyl 4-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 19441568
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
CID 6615965
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (CID 136596046) is [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(O)c(O)c3)nc12)N1CCCCC1.
What is the InChIKey of [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is LQRITWLSGQIIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)16-9-13(11-4-5-14(27)15(28)8-11)24-17-12(10-23-26(16)17)18(29)25-6-2-1-3-7-25/h4-5,8-10,27-28H,1-3,6-7H2.
What are the key properties of [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 406.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 136596046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).