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

C20H13ClF3N3O — CID 138573089

IUPAC6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H13ClF3N3O/c1-11-15(13-8-5-9-14(21)10-13)19(28)27-18(25-11)16(12-6-3-2-4-7-12)17(26-27)20(22,23)24/h2-10,26H,1H3
InChIKeyBYMRYGHKDIAQFC-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.34
Rot. Bonds2

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

6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138573089) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138573089
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H13ClF3N3O/c1-11-15(13-8-5-9-14(21)10-13)19(28)27-18(25-11)16(12-6-3-2-4-7-12)17(26-27)20(22,23)24/h2-10,26H,1H3
InChIKeyBYMRYGHKDIAQFC-UHFFFAOYSA-N
XLogP5.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138573089) is 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BYMRYGHKDIAQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c1-11-15(13-8-5-9-14(21)10-13)19(28)27-18(25-11)16(12-6-3-2-4-7-12)17(26-27)20(22,23)24/h2-10,26H,1H3.
What are the key properties of 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 403.79 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138573089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).