2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one

C22H14F3N5O2 — CID 138557265

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H14F3N5O2/c1-11-15(18-27-14-10-6-5-9-13(14)20(31)28-18)21(32)30-19(26-11)16(12-7-3-2-4-8-12)17(29-30)22(23,24)25/h2-10,29H,1H3,(H,27,28,31)
InChIKeyNYYOVRCXUMGOIG-UHFFFAOYSA-N
MW437.38 g/mol
LogP3.92
Rot. Bonds2

About 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one (PubChem CID 138557265) has the molecular formula C22H14F3N5O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one
PubChem CID138557265
Molecular FormulaC22H14F3N5O2
Molecular Weight437.38 g/mol
Exact Mass437.11
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H14F3N5O2/c1-11-15(18-27-14-10-6-5-9-13(14)20(31)28-18)21(32)30-19(26-11)16(12-7-3-2-4-8-12)17(29-30)22(23,24)25/h2-10,29H,1H3,(H,27,28,31)
InChIKeyNYYOVRCXUMGOIG-UHFFFAOYSA-N
XLogP3.92
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one (CID 138557265) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one?
The InChIKey is NYYOVRCXUMGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2/c1-11-15(18-27-14-10-6-5-9-13(14)20(31)28-18)21(32)30-19(26-11)16(12-7-3-2-4-8-12)17(29-30)22(23,24)25/h2-10,29H,1H3,(H,27,28,31).
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one has a molecular weight of 437.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138557265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).