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

C19H15F3N4O3 — CID 649451

IUPAC[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)N1CCCC1
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)16-8-13(11-3-4-14-15(7-11)29-10-28-14)24-17-12(9-23-26(16)17)18(27)25-5-1-2-6-25/h3-4,7-9H,1-2,5-6,10H2
InChIKeyOHILVJRDWLTZLQ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.38
Rot. Bonds2

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

[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 649451) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID649451
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)N1CCCC1
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)16-8-13(11-3-4-14-15(7-11)29-10-28-14)24-17-12(9-23-26(16)17)18(27)25-5-1-2-6-25/h3-4,7-9H,1-2,5-6,10H2
InChIKeyOHILVJRDWLTZLQ-UHFFFAOYSA-N
XLogP3.38
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.38
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]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6969266
(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1046613
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-cyclopentylmethanone
CID 59011455
[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136596046
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
5-(1,3-benzodioxol-5-yl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171981660
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
[5-[4-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111024
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 147994914
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
morpholin-4-yl-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3878547

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone (CID 649451) is [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)N1CCCC1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OHILVJRDWLTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-19(21,22)16-8-13(11-3-4-14-15(7-11)29-10-28-14)24-17-12(9-23-26(16)17)18(27)25-5-1-2-6-25/h3-4,7-9H,1-2,5-6,10H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 404.35 g/mol, XLogP of 3.38, 2 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 649451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).