5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H19FN6O2 — CID 46973752

IUPAC5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(C)n(Cc2c(-c3cc(=O)n4[nH]cc(-c5ccc(F)cc5)c4n3)noc2C)n1
InChIInChI=1S/C22H19FN6O2/c1-12-8-13(2)28(26-12)11-18-14(3)31-27-21(18)19-9-20(30)29-22(25-19)17(10-24-29)15-4-6-16(23)7-5-15/h4-10,24H,11H2,1-3H3
InChIKeyFIRDYGPOXSMXAQ-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.65
Rot. Bonds4

About 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46973752) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46973752
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(C)n(Cc2c(-c3cc(=O)n4[nH]cc(-c5ccc(F)cc5)c4n3)noc2C)n1
InChIInChI=1S/C22H19FN6O2/c1-12-8-13(2)28(26-12)11-18-14(3)31-27-21(18)19-9-20(30)29-22(25-19)17(10-24-29)15-4-6-16(23)7-5-15/h4-10,24H,11H2,1-3H3
InChIKeyFIRDYGPOXSMXAQ-UHFFFAOYSA-N
XLogP3.65
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46973752) is 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(C)n(Cc2c(-c3cc(=O)n4[nH]cc(-c5ccc(F)cc5)c4n3)noc2C)n1.
What is the InChIKey of 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FIRDYGPOXSMXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-12-8-13(2)28(26-12)11-18-14(3)31-27-21(18)19-9-20(30)29-22(25-19)17(10-24-29)15-4-6-16(23)7-5-15/h4-10,24H,11H2,1-3H3.
What are the key properties of 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 418.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46973752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).