N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

C25H17F3N4O2 — CID 59662316

IUPACN-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESFC(F)(F)Oc1cccc(-c2cnn3ccc(Nc4ccc(Oc5ccccc5)cc4)nc23)c1
InChIInChI=1S/C25H17F3N4O2/c26-25(27,28)34-21-8-4-5-17(15-21)22-16-29-32-14-13-23(31-24(22)32)30-18-9-11-20(12-10-18)33-19-6-2-1-3-7-19/h1-16H,(H,30,31)
InChIKeyVGPRKSKBGITNGA-UHFFFAOYSA-N
MW462.43 g/mol
LogP6.83
Rot. Bonds6

About N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 59662316) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID59662316
Molecular FormulaC25H17F3N4O2
Molecular Weight462.43 g/mol
Exact Mass462.13
IUPAC NameN-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESFC(F)(F)Oc1cccc(-c2cnn3ccc(Nc4ccc(Oc5ccccc5)cc4)nc23)c1
InChIInChI=1S/C25H17F3N4O2/c26-25(27,28)34-21-8-4-5-17(15-21)22-16-29-32-14-13-23(31-24(22)32)30-18-9-11-20(12-10-18)33-19-6-2-1-3-7-19/h1-16H,(H,30,31)
InChIKeyVGPRKSKBGITNGA-UHFFFAOYSA-N
XLogP6.83
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 59662316) is N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is FC(F)(F)Oc1cccc(-c2cnn3ccc(Nc4ccc(Oc5ccccc5)cc4)nc23)c1.
What is the InChIKey of N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is VGPRKSKBGITNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2/c26-25(27,28)34-21-8-4-5-17(15-21)22-16-29-32-14-13-23(31-24(22)32)30-18-9-11-20(12-10-18)33-19-6-2-1-3-7-19/h1-16H,(H,30,31).
What are the key properties of N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 462.43 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 59662316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).