5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H14F3N3O3 — CID 138557733

IUPAC5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C1OC(=O)c2ccccc21
InChIInChI=1S/C22H14F3N3O3/c1-11-15(17-13-9-5-6-10-14(13)21(30)31-17)20(29)28-19(26-11)16(12-7-3-2-4-8-12)18(27-28)22(23,24)25/h2-10,17,27H,1H3
InChIKeyYFTIZRRXOAOBAL-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.28
Rot. Bonds2

About 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557733) has the molecular formula C22H14F3N3O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138557733
Molecular FormulaC22H14F3N3O3
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C1OC(=O)c2ccccc21
InChIInChI=1S/C22H14F3N3O3/c1-11-15(17-13-9-5-6-10-14(13)21(30)31-17)20(29)28-19(26-11)16(12-7-3-2-4-8-12)18(27-28)22(23,24)25/h2-10,17,27H,1H3
InChIKeyYFTIZRRXOAOBAL-UHFFFAOYSA-N
XLogP4.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 138472633
6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138573089
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one
CID 138557265
3-cyclopropyl-5-methyl-6-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557271
5-methyl-N-(oxan-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557648
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-phenylacetamide
CID 138557558
5-methyl-N-(4-methylphenyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557400
6-(7-methoxy-[1,3]oxazolo[5,4-c]pyridin-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557302
6-[(5-cyclopentyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557528
6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557252
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile
CID 138557516
5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557539

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557733) is 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C1OC(=O)c2ccccc21.
What is the InChIKey of 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YFTIZRRXOAOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3/c1-11-15(17-13-9-5-6-10-14(13)21(30)31-17)20(29)28-19(26-11)16(12-7-3-2-4-8-12)18(27-28)22(23,24)25/h2-10,17,27H,1H3.
What are the key properties of 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 425.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-oxo-1H-2-benzofuran-1-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).