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

C16H16ClN3O — CID 4894847

IUPAC5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]cc(-c3ccccc3Cl)c2n1
InChIInChI=1S/C16H16ClN3O/c1-16(2,3)13-8-14(21)20-15(19-13)11(9-18-20)10-6-4-5-7-12(10)17/h4-9,18H,1-3H3
InChIKeyHWQXDFAJRJCDJW-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.64
Rot. Bonds1

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

5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 4894847) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID4894847
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]cc(-c3ccccc3Cl)c2n1
InChIInChI=1S/C16H16ClN3O/c1-16(2,3)13-8-14(21)20-15(19-13)11(9-18-20)10-6-4-5-7-12(10)17/h4-9,18H,1-3H3
InChIKeyHWQXDFAJRJCDJW-UHFFFAOYSA-N
XLogP3.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 4894847) is 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1cc(=O)n2[nH]cc(-c3ccccc3Cl)c2n1.
What is the InChIKey of 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HWQXDFAJRJCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-16(2,3)13-8-14(21)20-15(19-13)11(9-18-20)10-6-4-5-7-12(10)17/h4-9,18H,1-3H3.
What are the key properties of 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 301.78 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4894847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).