3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

C12H10BrClN2O2S — CID 21417204

IUPAC3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESO=S1(=O)CCc2nn(-c3ccc(Cl)cc3)c(Br)c2C1
InChIInChI=1S/C12H10BrClN2O2S/c13-12-10-7-19(17,18)6-5-11(10)15-16(12)9-3-1-8(14)2-4-9/h1-4H,5-7H2
InChIKeyLXRUPJHLCXCZIV-UHFFFAOYSA-N
MW361.65 g/mol
LogP2.76
Rot. Bonds1

About 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (PubChem CID 21417204) has the molecular formula C12H10BrClN2O2S and a molecular weight of 361.65 g/mol. Its IUPAC name is 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
PubChem CID21417204
Molecular FormulaC12H10BrClN2O2S
Molecular Weight361.65 g/mol
Exact Mass359.93
IUPAC Name3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESO=S1(=O)CCc2nn(-c3ccc(Cl)cc3)c(Br)c2C1
InChIInChI=1S/C12H10BrClN2O2S/c13-12-10-7-19(17,18)6-5-11(10)15-16(12)9-3-1-8(14)2-4-9/h1-4H,5-7H2
InChIKeyLXRUPJHLCXCZIV-UHFFFAOYSA-N
XLogP2.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The IUPAC name of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (CID 21417204) is 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.
What is the SMILES notation for 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The canonical SMILES for 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is O=S1(=O)CCc2nn(-c3ccc(Cl)cc3)c(Br)c2C1.
What is the InChIKey of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The InChIKey is LXRUPJHLCXCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2S/c13-12-10-7-19(17,18)6-5-11(10)15-16(12)9-3-1-8(14)2-4-9/h1-4H,5-7H2.
What are the key properties of 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide has a molecular weight of 361.65 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chlorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is sourced from PubChem (CID 21417204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).