1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one

C20H21BrN4O — CID 15979568

IUPAC1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2c(-c3ccccc3)nn3cc(Br)cnc23)C1
InChIInChI=1S/C20H21BrN4O/c1-2-6-14-9-18(26)24(11-14)13-17-19(15-7-4-3-5-8-15)23-25-12-16(21)10-22-20(17)25/h3-5,7-8,10,12,14H,2,6,9,11,13H2,1H3
InChIKeyDIFYAHGONJSQOC-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.31
Rot. Bonds5

About 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one

1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one (PubChem CID 15979568) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one
PubChem CID15979568
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2c(-c3ccccc3)nn3cc(Br)cnc23)C1
InChIInChI=1S/C20H21BrN4O/c1-2-6-14-9-18(26)24(11-14)13-17-19(15-7-4-3-5-8-15)23-25-12-16(21)10-22-20(17)25/h3-5,7-8,10,12,14H,2,6,9,11,13H2,1H3
InChIKeyDIFYAHGONJSQOC-UHFFFAOYSA-N
XLogP4.31
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one (CID 15979568) is 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2c(-c3ccccc3)nn3cc(Br)cnc23)C1.
What is the InChIKey of 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one?
The InChIKey is DIFYAHGONJSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-2-6-14-9-18(26)24(11-14)13-17-19(15-7-4-3-5-8-15)23-25-12-16(21)10-22-20(17)25/h3-5,7-8,10,12,14H,2,6,9,11,13H2,1H3.
What are the key properties of 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one?
1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one has a molecular weight of 413.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 15979568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).