(4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C18H17F3N4OS — CID 1070420

IUPAC(4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCC1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIInChI=1S/C18H17F3N4OS/c1-11-4-6-24(7-5-11)17(26)12-10-22-25-15(18(19,20)21)9-13(23-16(12)25)14-3-2-8-27-14/h2-3,8-11H,4-7H2,1H3
InChIKeyQCBUUTWGIYUDIU-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.35
Rot. Bonds2

About (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

(4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1070420) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1070420
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name(4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCC1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIInChI=1S/C18H17F3N4OS/c1-11-4-6-24(7-5-11)17(26)12-10-22-25-15(18(19,20)21)9-13(23-16(12)25)14-3-2-8-27-14/h2-3,8-11H,4-7H2,1H3
InChIKeyQCBUUTWGIYUDIU-UHFFFAOYSA-N
XLogP4.35
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1070420) is (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CC1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is QCBUUTWGIYUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-11-4-6-24(7-5-11)17(26)12-10-22-25-15(18(19,20)21)9-13(23-16(12)25)14-3-2-8-27-14/h2-3,8-11H,4-7H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 394.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1070420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).