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

C20H15F3N4O2 — CID 177228625

IUPAC5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C20H15F3N4O2/c1-11-18(12-3-6-14(7-4-12)20(21,22)23)19-25-15(9-17(28)27(19)26-11)13-5-8-16(29-2)24-10-13/h3-10,26H,1-2H3
InChIKeyHEYPAHKBVXAPNA-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.09
Rot. Bonds3

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

5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 177228625) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID177228625
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C20H15F3N4O2/c1-11-18(12-3-6-14(7-4-12)20(21,22)23)19-25-15(9-17(28)27(19)26-11)13-5-8-16(29-2)24-10-13/h3-10,26H,1-2H3
InChIKeyHEYPAHKBVXAPNA-UHFFFAOYSA-N
XLogP4.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 177228625) is 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2cc(=O)n3[nH]c(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)cn1.
What is the InChIKey of 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HEYPAHKBVXAPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-11-18(12-3-6-14(7-4-12)20(21,22)23)19-25-15(9-17(28)27(19)26-11)13-5-8-16(29-2)24-10-13/h3-10,26H,1-2H3.
What are the key properties of 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 400.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 177228625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).