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

C25H16ClF3N4O2 — CID 130192977

IUPAC3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cccc(-c3cc(=O)n4[nH]c(C(F)(F)F)c(-c5ccc(Cl)cc5)c4n3)c2)cn1
InChIInChI=1S/C25H16ClF3N4O2/c1-35-20-10-7-17(13-30-20)15-3-2-4-16(11-15)19-12-21(34)33-24(31-19)22(23(32-33)25(27,28)29)14-5-8-18(26)9-6-14/h2-13,32H,1H3
InChIKeyXLRCSROVPQHVKJ-UHFFFAOYSA-N
MW496.88 g/mol
LogP6.10
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192977) has the molecular formula C25H16ClF3N4O2 and a molecular weight of 496.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192977
Molecular FormulaC25H16ClF3N4O2
Molecular Weight496.88 g/mol
Exact Mass496.09
IUPAC Name3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cccc(-c3cc(=O)n4[nH]c(C(F)(F)F)c(-c5ccc(Cl)cc5)c4n3)c2)cn1
InChIInChI=1S/C25H16ClF3N4O2/c1-35-20-10-7-17(13-30-20)15-3-2-4-16(11-15)19-12-21(34)33-24(31-19)22(23(32-33)25(27,28)29)14-5-8-18(26)9-6-14/h2-13,32H,1H3
InChIKeyXLRCSROVPQHVKJ-UHFFFAOYSA-N
XLogP6.10
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192977) is 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2cccc(-c3cc(=O)n4[nH]c(C(F)(F)F)c(-c5ccc(Cl)cc5)c4n3)c2)cn1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XLRCSROVPQHVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O2/c1-35-20-10-7-17(13-30-20)15-3-2-4-16(11-15)19-12-21(34)33-24(31-19)22(23(32-33)25(27,28)29)14-5-8-18(26)9-6-14/h2-13,32H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 496.88 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[3-(6-methoxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).