5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H17ClF3N3O — CID 77281812

IUPAC5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=C1C=C(Cc2ccccc2)NC2C(c3ccc(Cl)cc3)C(C(F)(F)F)NN12
InChIInChI=1S/C20H17ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,17-19,25-26H,10H2
InChIKeyXHHGMLJSWGXFFL-UHFFFAOYSA-N
MW407.82 g/mol
LogP3.76
Rot. Bonds3

About 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 77281812) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID77281812
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=C1C=C(Cc2ccccc2)NC2C(c3ccc(Cl)cc3)C(C(F)(F)F)NN12
InChIInChI=1S/C20H17ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,17-19,25-26H,10H2
InChIKeyXHHGMLJSWGXFFL-UHFFFAOYSA-N
XLogP3.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 77281812) is 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=C1C=C(Cc2ccccc2)NC2C(c3ccc(Cl)cc3)C(C(F)(F)F)NN12.
What is the InChIKey of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XHHGMLJSWGXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,17-19,25-26H,10H2.
What are the key properties of 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.82 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 77281812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).