3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C11H15ClN4O — CID 136657255

IUPAC3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)(C)c1[nH]nc2c(=O)[nH]c(CCCl)nc12
InChIInChI=1S/C11H15ClN4O/c1-11(2,3)9-7-8(15-16-9)10(17)14-6(13-7)4-5-12/h4-5H2,1-3H3,(H,15,16)(H,13,14,17)
InChIKeyFRFGGANTIUHABV-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.73
Rot. Bonds2

About 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 136657255) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID136657255
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)(C)c1[nH]nc2c(=O)[nH]c(CCCl)nc12
InChIInChI=1S/C11H15ClN4O/c1-11(2,3)9-7-8(15-16-9)10(17)14-6(13-7)4-5-12/h4-5H2,1-3H3,(H,15,16)(H,13,14,17)
InChIKeyFRFGGANTIUHABV-UHFFFAOYSA-N
XLogP1.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
CID 90879965
3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 136633861
5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 135721214
5-butyl-3-(6-piperidin-1-ylhexyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 136633853
3,5-dimethyl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 142226184
3-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 162578810
7-bromo-2-(2-chloroethyl)-3H-imidazo[4,5-c]pyridine
CID 127016604
6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 102400176
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
7-amino-3-tert-butyl-2,5-dihydropyrazolo[4,3-c]quinolin-4-one
CID 135446126
3-(2-chloroethyl)-4H-1,2,4-oxadiazol-5-one
CID 137213545
5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
CID 171987108

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 136657255) is 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is CC(C)(C)c1[nH]nc2c(=O)[nH]c(CCCl)nc12.
What is the InChIKey of 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is FRFGGANTIUHABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-11(2,3)9-7-8(15-16-9)10(17)14-6(13-7)4-5-12/h4-5H2,1-3H3,(H,15,16)(H,13,14,17).
What are the key properties of 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 254.72 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 136657255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).