[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

C20H19F3N5O3+ — CID 6969266

IUPAC[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)CC1
InChIInChI=1S/C20H18F3N5O3/c1-26-4-6-27(7-5-26)19(29)13-10-24-28-17(20(21,22)23)9-14(25-18(13)28)12-2-3-15-16(8-12)31-11-30-15/h2-3,8-10H,4-7,11H2,1H3/p+1
InChIKeyJKZHOWWEERFJKQ-UHFFFAOYSA-O
MW434.40 g/mol
LogP1.11
Rot. Bonds2

About [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 6969266) has the molecular formula C20H19F3N5O3+ and a molecular weight of 434.40 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID6969266
Molecular FormulaC20H19F3N5O3+
Molecular Weight434.40 g/mol
Exact Mass434.14
IUPAC Name[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)CC1
InChIInChI=1S/C20H18F3N5O3/c1-26-4-6-27(7-5-26)19(29)13-10-24-28-17(20(21,22)23)9-14(25-18(13)28)12-2-3-15-16(8-12)31-11-30-15/h2-3,8-10H,4-7,11H2,1H3/p+1
InChIKeyJKZHOWWEERFJKQ-UHFFFAOYSA-O
XLogP1.11
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
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
(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-(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-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136596046
[5-[4-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
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
morpholin-4-yl-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3878547
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 6969266) is [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)CC1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is JKZHOWWEERFJKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18F3N5O3/c1-26-4-6-27(7-5-26)19(29)13-10-24-28-17(20(21,22)23)9-14(25-18(13)28)12-2-3-15-16(8-12)31-11-30-15/h2-3,8-10H,4-7,11H2,1H3/p+1.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 434.40 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 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]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 6969266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).