tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate

C24H20ClF3N4O2 — CID 68921771

IUPACtert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12
InChIInChI=1S/C24H20ClF3N4O2/c1-23(2,3)34-22(33)31-19-13-30-32-20(14-8-10-15(11-9-14)24(26,27)28)17(12-29-21(19)32)16-6-4-5-7-18(16)25/h4-13H,1-3H3,(H,31,33)
InChIKeyGLCUGEVYGCVFCI-UHFFFAOYSA-N
MW488.90 g/mol
LogP7.08
Rot. Bonds3

About tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate

tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate (PubChem CID 68921771) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
PubChem CID68921771
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Nametert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12
InChIInChI=1S/C24H20ClF3N4O2/c1-23(2,3)34-22(33)31-19-13-30-32-20(14-8-10-15(11-9-14)24(26,27)28)17(12-29-21(19)32)16-6-4-5-7-18(16)25/h4-13H,1-3H3,(H,31,33)
InChIKeyGLCUGEVYGCVFCI-UHFFFAOYSA-N
XLogP7.08
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate (CID 68921771) is tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12.
What is the InChIKey of tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
The InChIKey is GLCUGEVYGCVFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-23(2,3)34-22(33)31-19-13-30-32-20(14-8-10-15(11-9-14)24(26,27)28)17(12-29-21(19)32)16-6-4-5-7-18(16)25/h4-13H,1-3H3,(H,31,33).
What are the key properties of tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate has a molecular weight of 488.90 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate is sourced from PubChem (CID 68921771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).