2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H16F3N3O3 — CID 129299580

IUPAC2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)n2[nH]1
InChIInChI=1S/C21H16F3N3O3/c1-12-11-18-25-13(2)19(20(28)27(18)26-12)14-3-5-15(6-4-14)29-16-7-9-17(10-8-16)30-21(22,23)24/h3-11,26H,1-2H3
InChIKeyNEHRNAGYDWSJJD-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.00
Rot. Bonds4

About 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 129299580) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID129299580
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)n2[nH]1
InChIInChI=1S/C21H16F3N3O3/c1-12-11-18-25-13(2)19(20(28)27(18)26-12)14-3-5-15(6-4-14)29-16-7-9-17(10-8-16)30-21(22,23)24/h3-11,26H,1-2H3
InChIKeyNEHRNAGYDWSJJD-UHFFFAOYSA-N
XLogP5.00
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 129299580) is 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)n2[nH]1.
What is the InChIKey of 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NEHRNAGYDWSJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-12-11-18-25-13(2)19(20(28)27(18)26-12)14-3-5-15(6-4-14)29-16-7-9-17(10-8-16)30-21(22,23)24/h3-11,26H,1-2H3.
What are the key properties of 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 415.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 129299580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).