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

C18H18F3N3O — CID 138557637

IUPAC6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C(C)C)c(C(F)(F)F)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C18H18F3N3O/c1-10(2)14-15(18(19,20)21)23-24-16(14)22-11(3)13(17(24)25)9-12-7-5-4-6-8-12/h4-8,10,23H,9H2,1-3H3
InChIKeyJZXMDZSOBRTFLR-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.06
Rot. Bonds3

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

6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557637) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138557637
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C(C)C)c(C(F)(F)F)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C18H18F3N3O/c1-10(2)14-15(18(19,20)21)23-24-16(14)22-11(3)13(17(24)25)9-12-7-5-4-6-8-12/h4-8,10,23H,9H2,1-3H3
InChIKeyJZXMDZSOBRTFLR-UHFFFAOYSA-N
XLogP4.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557637) is 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(C(C)C)c(C(F)(F)F)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JZXMDZSOBRTFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-10(2)14-15(18(19,20)21)23-24-16(14)22-11(3)13(17(24)25)9-12-7-5-4-6-8-12/h4-8,10,23H,9H2,1-3H3.
What are the key properties of 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.36 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methyl-3-propan-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).