[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone

C20H16F3N3O3 — CID 59011455

IUPAC[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)C1CCCC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)17-8-14(12-5-6-15-16(7-12)29-10-28-15)25-19-13(9-24-26(17)19)18(27)11-3-1-2-4-11/h5-9,11H,1-4,10H2
InChIKeyXSTVEGMVOHGAGX-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.52
Rot. Bonds3

About [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone

[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone (PubChem CID 59011455) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone
PubChem CID59011455
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)C1CCCC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)17-8-14(12-5-6-15-16(7-12)29-10-28-15)25-19-13(9-24-26(17)19)18(27)11-3-1-2-4-11/h5-9,11H,1-4,10H2
InChIKeyXSTVEGMVOHGAGX-UHFFFAOYSA-N
XLogP4.52
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 649451
[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-(1,3-benzodioxol-5-yl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171981660
(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1046613
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111024
[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136596046
N-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1369870
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6552233
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6945421
5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2979891

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone (CID 59011455) is [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)C1CCCC1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone?
The InChIKey is XSTVEGMVOHGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)17-8-14(12-5-6-15-16(7-12)29-10-28-15)25-19-13(9-24-26(17)19)18(27)11-3-1-2-4-11/h5-9,11H,1-4,10H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone?
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone has a molecular weight of 403.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone is sourced from PubChem (CID 59011455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).