2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C13H18ClN3O — CID 82271773

IUPAC2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C(C)(C)C)[nH]n2c(=O)c1CCCl
InChIInChI=1S/C13H18ClN3O/c1-8-9(5-6-14)12(18)17-11(15-8)7-10(16-17)13(2,3)4/h7,16H,5-6H2,1-4H3
InChIKeyMAXZKWVRXIJPAH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.41
Rot. Bonds2

About 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82271773) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82271773
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C(C)(C)C)[nH]n2c(=O)c1CCCl
InChIInChI=1S/C13H18ClN3O/c1-8-9(5-6-14)12(18)17-11(15-8)7-10(16-17)13(2,3)4/h7,16H,5-6H2,1-4H3
InChIKeyMAXZKWVRXIJPAH-UHFFFAOYSA-N
XLogP2.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82271773) is 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc(C(C)(C)C)[nH]n2c(=O)c1CCCl.
What is the InChIKey of 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MAXZKWVRXIJPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-8-9(5-6-14)12(18)17-11(15-8)7-10(16-17)13(2,3)4/h7,16H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 267.76 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-chloroethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82271773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).