[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C22H18F3N5O2 — CID 50809669

IUPAC[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1cc(C2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)on1
InChIInChI=1S/C22H18F3N5O2/c1-13-10-18(32-28-13)17-8-5-9-29(17)21(31)15-12-26-30-19(22(23,24)25)11-16(27-20(15)30)14-6-3-2-4-7-14/h2-4,6-7,10-12,17H,5,8-9H2,1H3
InChIKeyTXRYGNQQFGROLF-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.69
Rot. Bonds3

About [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 50809669) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID50809669
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1cc(C2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)on1
InChIInChI=1S/C22H18F3N5O2/c1-13-10-18(32-28-13)17-8-5-9-29(17)21(31)15-12-26-30-19(22(23,24)25)11-16(27-20(15)30)14-6-3-2-4-7-14/h2-4,6-7,10-12,17H,5,8-9H2,1H3
InChIKeyTXRYGNQQFGROLF-UHFFFAOYSA-N
XLogP4.69
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 50809669) is [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cc1cc(C2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)on1.
What is the InChIKey of [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is TXRYGNQQFGROLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-10-18(32-28-13)17-8-5-9-29(17)21(31)15-12-26-30-19(22(23,24)25)11-16(27-20(15)30)14-6-3-2-4-7-14/h2-4,6-7,10-12,17H,5,8-9H2,1H3.
What are the key properties of [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 441.41 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 50809669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).