3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H18F3N3O4 — CID 66974804

IUPAC3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccccc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H18F3N3O4/c1-30-15-9-13(10-16(31-2)19(15)32-3)14-11-17(29)28-21(26-14)18(12-7-5-4-6-8-12)20(27-28)22(23,24)25/h4-11,27H,1-3H3
InChIKeyNNQNAQABNMVAJD-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.40
Rot. Bonds5

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

3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 66974804) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID66974804
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccccc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H18F3N3O4/c1-30-15-9-13(10-16(31-2)19(15)32-3)14-11-17(29)28-21(26-14)18(12-7-5-4-6-8-12)20(27-28)22(23,24)25/h4-11,27H,1-3H3
InChIKeyNNQNAQABNMVAJD-UHFFFAOYSA-N
XLogP4.40
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 66974804) is 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccccc4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NNQNAQABNMVAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-30-15-9-13(10-16(31-2)19(15)32-3)14-11-17(29)28-21(26-14)18(12-7-5-4-6-8-12)20(27-28)22(23,24)25/h4-11,27H,1-3H3.
What are the key properties of 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 445.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).