6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H18FN3O — CID 1447954

IUPAC6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H18FN3O/c1-13-18(12-15-6-4-3-5-7-15)21(26)25-20(23-13)19(14(2)24-25)16-8-10-17(22)11-9-16/h3-11,24H,12H2,1-2H3
InChIKeyNINCVLGWYYJOAW-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.04
Rot. Bonds3

About 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 1447954) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID1447954
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H18FN3O/c1-13-18(12-15-6-4-3-5-7-15)21(26)25-20(23-13)19(14(2)24-25)16-8-10-17(22)11-9-16/h3-11,24H,12H2,1-2H3
InChIKeyNINCVLGWYYJOAW-UHFFFAOYSA-N
XLogP4.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 1447954) is 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NINCVLGWYYJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-18(12-15-6-4-3-5-7-15)21(26)25-20(23-13)19(14(2)24-25)16-8-10-17(22)11-9-16/h3-11,24H,12H2,1-2H3.
What are the key properties of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 347.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1447954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).