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'}

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Related Compounds

2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 82269784
6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271797
6-(2-aminoethyl)-2-(methoxymethyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271814
2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
CID 167023833
5-(3-aminopropyl)-2-tert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271057
2-tert-butyl-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 104621412
6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 114514317
5,6-dimethyl-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 104621334
2-(4-chlorophenyl)-6-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 761950
2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
CID 82271556
5-(1-aminoethyl)-2-tert-butyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271088
11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 158816173

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).