2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H19ClN4O — CID 130192987

IUPAC2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1[nH]n2c(=O)cc(-c3ccccn3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O/c1-21(2,3)19-18(13-7-9-14(22)10-8-13)20-24-16(12-17(27)26(20)25-19)15-6-4-5-11-23-15/h4-12,25H,1-3H3
InChIKeyCNTHVYJPXFXZCW-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.70
Rot. Bonds2

About 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192987) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192987
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1[nH]n2c(=O)cc(-c3ccccn3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O/c1-21(2,3)19-18(13-7-9-14(22)10-8-13)20-24-16(12-17(27)26(20)25-19)15-6-4-5-11-23-15/h4-12,25H,1-3H3
InChIKeyCNTHVYJPXFXZCW-UHFFFAOYSA-N
XLogP4.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192987) is 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1[nH]n2c(=O)cc(-c3ccccn3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CNTHVYJPXFXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-21(2,3)19-18(13-7-9-14(22)10-8-13)20-24-16(12-17(27)26(20)25-19)15-6-4-5-11-23-15/h4-12,25H,1-3H3.
What are the key properties of 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 378.86 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-chlorophenyl)-5-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).