4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole

C9H11BrN4O2S — CID 146143640

IUPAC4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole
SMILESCc1cnc(S(=O)(=O)Cc2nn(C)cc2Br)[nH]1
InChIInChI=1S/C9H11BrN4O2S/c1-6-3-11-9(12-6)17(15,16)5-8-7(10)4-14(2)13-8/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyAYUXRUFHQROXSF-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.19
Rot. Bonds3

About 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole

4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole (PubChem CID 146143640) has the molecular formula C9H11BrN4O2S and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole
PubChem CID146143640
Molecular FormulaC9H11BrN4O2S
Molecular Weight319.18 g/mol
Exact Mass317.98
IUPAC Name4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole
SMILESCc1cnc(S(=O)(=O)Cc2nn(C)cc2Br)[nH]1
InChIInChI=1S/C9H11BrN4O2S/c1-6-3-11-9(12-6)17(15,16)5-8-7(10)4-14(2)13-8/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyAYUXRUFHQROXSF-UHFFFAOYSA-N
XLogP1.19
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole (CID 146143640) is 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole is Cc1cnc(S(=O)(=O)Cc2nn(C)cc2Br)[nH]1.
What is the InChIKey of 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole?
The InChIKey is AYUXRUFHQROXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2S/c1-6-3-11-9(12-6)17(15,16)5-8-7(10)4-14(2)13-8/h3-4H,5H2,1-2H3,(H,11,12).
What are the key properties of 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole?
4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole has a molecular weight of 319.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-[(5-methyl-1H-imidazol-2-yl)sulfonylmethyl]pyrazole is sourced from PubChem (CID 146143640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).