4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole

C26H21F3N4O — CID 70796809

IUPAC4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole
SMILESCc1coc(C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)n1
InChIInChI=1S/C26H21F3N4O/c1-17-16-34-24(32-17)25(2,14-18-6-4-3-5-7-18)22-12-13-30-23-21(15-31-33(22)23)19-8-10-20(11-9-19)26(27,28)29/h3-13,15-16H,14H2,1-2H3
InChIKeyYRILNVVHMJGNPU-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.26
Rot. Bonds5

About 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole

4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole (PubChem CID 70796809) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole
PubChem CID70796809
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole
SMILESCc1coc(C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)n1
InChIInChI=1S/C26H21F3N4O/c1-17-16-34-24(32-17)25(2,14-18-6-4-3-5-7-18)22-12-13-30-23-21(15-31-33(22)23)19-8-10-20(11-9-19)26(27,28)29/h3-13,15-16H,14H2,1-2H3
InChIKeyYRILNVVHMJGNPU-UHFFFAOYSA-N
XLogP6.26
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole (CID 70796809) is 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole is Cc1coc(C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)n1.
What is the InChIKey of 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole?
The InChIKey is YRILNVVHMJGNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-17-16-34-24(32-17)25(2,14-18-6-4-3-5-7-18)22-12-13-30-23-21(15-31-33(22)23)19-8-10-20(11-9-19)26(27,28)29/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole?
4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole has a molecular weight of 462.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole is sourced from PubChem (CID 70796809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).