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

C22H16F2N6O — CID 167752946

IUPAC3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]cc(-c3nc(-c4ccc(F)cc4)nn3Cc3ccccc3F)c2n1
InChIInChI=1S/C22H16F2N6O/c1-13-10-19(31)30-22(26-13)17(11-25-30)21-27-20(14-6-8-16(23)9-7-14)28-29(21)12-15-4-2-3-5-18(15)24/h2-11,25H,12H2,1H3
InChIKeyPKUMQISDIABNIL-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.58
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 167752946) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID167752946
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]cc(-c3nc(-c4ccc(F)cc4)nn3Cc3ccccc3F)c2n1
InChIInChI=1S/C22H16F2N6O/c1-13-10-19(31)30-22(26-13)17(11-25-30)21-27-20(14-6-8-16(23)9-7-14)28-29(21)12-15-4-2-3-5-18(15)24/h2-11,25H,12H2,1H3
InChIKeyPKUMQISDIABNIL-UHFFFAOYSA-N
XLogP3.58
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

N-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50926774
6-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 7664368
3-(3,4-dichlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274180
3-benzyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274273
3-(2,4-dichlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 22029345
3-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6484562
3-(aminomethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82503557
N-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4548099
2-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 53331774
6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[(2-methylphenyl)methyl]pyridazin-3-one
CID 53157215
6-[(2-fluorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273470
1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 118697584

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 167752946) is 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]cc(-c3nc(-c4ccc(F)cc4)nn3Cc3ccccc3F)c2n1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PKUMQISDIABNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O/c1-13-10-19(31)30-22(26-13)17(11-25-30)21-27-20(14-6-8-16(23)9-7-14)28-29(21)12-15-4-2-3-5-18(15)24/h2-11,25H,12H2,1H3.
What are the key properties of 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 418.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 167752946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).