piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C17H19F3N4OS — CID 3133825

IUPACpiperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1
InChIInChI=1S/C17H19F3N4OS/c18-17(19,20)14-9-12(13-5-4-8-26-13)22-15-11(10-21-24(14)15)16(25)23-6-2-1-3-7-23/h4-5,8,10,12,14,22H,1-3,6-7,9H2
InChIKeyKHWNHQHXXRCZIM-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.23
Rot. Bonds2

About piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3133825) has the molecular formula C17H19F3N4OS and a molecular weight of 384.43 g/mol. Its IUPAC name is piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID3133825
Molecular FormulaC17H19F3N4OS
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Namepiperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1
InChIInChI=1S/C17H19F3N4OS/c18-17(19,20)14-9-12(13-5-4-8-26-13)22-15-11(10-21-24(14)15)16(25)23-6-2-1-3-7-23/h4-5,8,10,12,14,22H,1-3,6-7,9H2
InChIKeyKHWNHQHXXRCZIM-UHFFFAOYSA-N
XLogP4.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 3133825) is piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is KHWNHQHXXRCZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS/c18-17(19,20)14-9-12(13-5-4-8-26-13)22-15-11(10-21-24(14)15)16(25)23-6-2-1-3-7-23/h4-5,8,10,12,14,22H,1-3,6-7,9H2.
What are the key properties of piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 384.43 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3133825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).