[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone

C26H22N4O — CID 50912868

IUPAC[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1cc2ncc(C#Cc3ccccc3)cn2n1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H22N4O/c31-26(29-15-13-23(14-16-29)22-9-5-2-6-10-22)24-17-25-27-18-21(19-30(25)28-24)12-11-20-7-3-1-4-8-20/h1-10,17-19,23H,13-16H2
InChIKeyIRTCUOSJQSCNCA-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.15
Rot. Bonds2

About [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone

[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 50912868) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID50912868
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1cc2ncc(C#Cc3ccccc3)cn2n1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H22N4O/c31-26(29-15-13-23(14-16-29)22-9-5-2-6-10-22)24-17-25-27-18-21(19-30(25)28-24)12-11-20-7-3-1-4-8-20/h1-10,17-19,23H,13-16H2
InChIKeyIRTCUOSJQSCNCA-UHFFFAOYSA-N
XLogP4.15
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone (CID 50912868) is [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone is O=C(c1cc2ncc(C#Cc3ccccc3)cn2n1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is IRTCUOSJQSCNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c31-26(29-15-13-23(14-16-29)22-9-5-2-6-10-22)24-17-25-27-18-21(19-30(25)28-24)12-11-20-7-3-1-4-8-20/h1-10,17-19,23H,13-16H2.
What are the key properties of [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 50912868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).