3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C26H27FN6O — CID 5308495

IUPAC3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H27FN6O/c1-18-22(9-10-26(34)32-14-12-31(13-15-32)24-8-3-4-11-28-24)19(2)33-25(29-18)17-23(30-33)20-6-5-7-21(27)16-20/h3-8,11,16-17H,9-10,12-15H2,1-2H3
InChIKeyWNYDDIMSDNJNSC-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.83
Rot. Bonds5

About 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 5308495) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID5308495
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H27FN6O/c1-18-22(9-10-26(34)32-14-12-31(13-15-32)24-8-3-4-11-28-24)19(2)33-25(29-18)17-23(30-33)20-6-5-7-21(27)16-20/h3-8,11,16-17H,9-10,12-15H2,1-2H3
InChIKeyWNYDDIMSDNJNSC-UHFFFAOYSA-N
XLogP3.83
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 5308495) is 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is WNYDDIMSDNJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-18-22(9-10-26(34)32-14-12-31(13-15-32)24-8-3-4-11-28-24)19(2)33-25(29-18)17-23(30-33)20-6-5-7-21(27)16-20/h3-8,11,16-17H,9-10,12-15H2,1-2H3.
What are the key properties of 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 458.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 5308495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).