3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride

C17H20BrClN4O3S — CID 90833028

IUPAC3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride
SMILESCCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)Cl)ccc1OCC)=NC2Br
InChIInChI=1S/C17H20BrClN4O3S/c1-4-6-12-14-15(23(3)22-12)16(18)21-17(20-14)11-9-10(27(19,24)25)7-8-13(11)26-5-2/h7-9,16H,4-6H2,1-3H3,(H,20,21)
InChIKeyUIROHGAFQXTZOB-UHFFFAOYSA-N
MW475.80 g/mol
LogP3.96
Rot. Bonds6

About 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride

3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride (PubChem CID 90833028) has the molecular formula C17H20BrClN4O3S and a molecular weight of 475.80 g/mol. Its IUPAC name is 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride
PubChem CID90833028
Molecular FormulaC17H20BrClN4O3S
Molecular Weight475.80 g/mol
Exact Mass474.01
IUPAC Name3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride
SMILESCCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)Cl)ccc1OCC)=NC2Br
InChIInChI=1S/C17H20BrClN4O3S/c1-4-6-12-14-15(23(3)22-12)16(18)21-17(20-14)11-9-10(27(19,24)25)7-8-13(11)26-5-2/h7-9,16H,4-6H2,1-3H3,(H,20,21)
InChIKeyUIROHGAFQXTZOB-UHFFFAOYSA-N
XLogP3.96
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride?
The IUPAC name of 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride (CID 90833028) is 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride?
The canonical SMILES for 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride is CCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)Cl)ccc1OCC)=NC2Br.
What is the InChIKey of 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride?
The InChIKey is UIROHGAFQXTZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4O3S/c1-4-6-12-14-15(23(3)22-12)16(18)21-17(20-14)11-9-10(27(19,24)25)7-8-13(11)26-5-2/h7-9,16H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride?
3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride has a molecular weight of 475.80 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride is sourced from PubChem (CID 90833028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).