2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone

C18H22N6O — CID 110132760

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCC(c3ccn4nccc4n3)CC2)n1
InChIInChI=1S/C18H22N6O/c1-13-11-14(2)24(21-13)12-18(25)22-8-4-15(5-9-22)16-6-10-23-17(20-16)3-7-19-23/h3,6-7,10-11,15H,4-5,8-9,12H2,1-2H3
InChIKeyPEQOFWNZVBLQGZ-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.95
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone (PubChem CID 110132760) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
PubChem CID110132760
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCC(c3ccn4nccc4n3)CC2)n1
InChIInChI=1S/C18H22N6O/c1-13-11-14(2)24(21-13)12-18(25)22-8-4-15(5-9-22)16-6-10-23-17(20-16)3-7-19-23/h3,6-7,10-11,15H,4-5,8-9,12H2,1-2H3
InChIKeyPEQOFWNZVBLQGZ-UHFFFAOYSA-N
XLogP1.95
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone (CID 110132760) is 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCC(c3ccn4nccc4n3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone?
The InChIKey is PEQOFWNZVBLQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-11-14(2)24(21-13)12-18(25)22-8-4-15(5-9-22)16-6-10-23-17(20-16)3-7-19-23/h3,6-7,10-11,15H,4-5,8-9,12H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone has a molecular weight of 338.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110132760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).