4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol

C13H13BrN2O3S — CID 114637424

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol
SMILESCn1ncc(Br)c1C1(O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13BrN2O3S/c1-16-12(10(14)8-15-16)13(17)6-7-20(18,19)11-5-3-2-4-9(11)13/h2-5,8,17H,6-7H2,1H3
InChIKeyKEXXZWTXYQFLNS-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.60
Rot. Bonds1

About 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol

4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol (PubChem CID 114637424) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol
PubChem CID114637424
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol
SMILESCn1ncc(Br)c1C1(O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13BrN2O3S/c1-16-12(10(14)8-15-16)13(17)6-7-20(18,19)11-5-3-2-4-9(11)13/h2-5,8,17H,6-7H2,1H3
InChIKeyKEXXZWTXYQFLNS-UHFFFAOYSA-N
XLogP1.60
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol with MolForge

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2,3-dihydroinden-1-ol
CID 114633293
3-(4-bromo-1-methylpyrazol-5-yl)piperidin-3-ol
CID 114633976
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
4-[(5-bromo-2-pyridinyl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-4-ol
CID 104802436
1-benzyl-3-(4-bromo-1-methylpyrazol-5-yl)piperidin-3-ol
CID 114637897
3-amino-1-(4-bromo-1-methylpyrazol-5-yl)cyclopentan-1-ol
CID 114637212
1-(4-bromo-1-methylpyrazol-5-yl)-2,4-dimethylcyclohexan-1-ol
CID 114636063
4-(4-bromo-1-methylpyrazol-5-yl)-1,2-dimethylpiperidin-4-ol
CID 114637377
3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
CID 114633916
3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
CID 130520171
4-(4-bromo-1-methylpyrazol-5-yl)-4-fluoropiperidine
CID 114667670
4-(2-bromophenyl)-1-methylpiperidin-4-ol
CID 53417639

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol (CID 114637424) is 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol is Cn1ncc(Br)c1C1(O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
The InChIKey is KEXXZWTXYQFLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-16-12(10(14)8-15-16)13(17)6-7-20(18,19)11-5-3-2-4-9(11)13/h2-5,8,17H,6-7H2,1H3.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol?
4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol has a molecular weight of 357.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol is sourced from PubChem (CID 114637424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).