3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole

C6H7BrN2S — CID 105473451

IUPAC3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole
SMILESBrc1n[nH]c2c1CCSC2
InChIInChI=1S/C6H7BrN2S/c7-6-4-1-2-10-3-5(4)8-9-6/h1-3H2,(H,8,9)
InChIKeyIGHICEMHEGZASO-UHFFFAOYSA-N
MW219.11 g/mol
LogP1.96
Rot. Bonds

About 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole

3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole (PubChem CID 105473451) has the molecular formula C6H7BrN2S and a molecular weight of 219.11 g/mol. Its IUPAC name is 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole.

Molecular Properties

Compound Name3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole
PubChem CID105473451
Molecular FormulaC6H7BrN2S
Molecular Weight219.11 g/mol
Exact Mass217.95
IUPAC Name3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole
SMILESBrc1n[nH]c2c1CCSC2
InChIInChI=1S/C6H7BrN2S/c7-6-4-1-2-10-3-5(4)8-9-6/h1-3H2,(H,8,9)
InChIKeyIGHICEMHEGZASO-UHFFFAOYSA-N
XLogP1.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole
CID 139516319
3-bromo-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 84670415
1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-amine
CID 82416295
3-bromo-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
CID 105454944
3-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazole
CID 58961072
3-chloro-4,6-dihydro-1H-thieno[3,4-d]pyrazole
CID 83191676
2-(1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl)propan-2-amine
CID 82398654
3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide
CID 105498718
3-bromo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 175172820
1-(1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl)propan-2-amine
CID 83847816
3-thiophen-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole
CID 121214710
3-(pyrrolidin-3-ylmethyl)-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole
CID 83849919

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole?
The IUPAC name of 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole (CID 105473451) is 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole.
What is the SMILES notation for 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole?
The canonical SMILES for 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole is Brc1n[nH]c2c1CCSC2.
What is the InChIKey of 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole?
The InChIKey is IGHICEMHEGZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2S/c7-6-4-1-2-10-3-5(4)8-9-6/h1-3H2,(H,8,9).
What are the key properties of 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole?
3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole has a molecular weight of 219.11 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazole is sourced from PubChem (CID 105473451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).