4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole

C20H29BrN2O2S — CID 160999249

IUPAC4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc(-c2nn(C)cc2Br)c1
InChIInChI=1S/C20H29BrN2O2S/c1-16(2)26(24,25)13-8-6-4-5-7-10-17-11-9-12-18(14-17)20-19(21)15-23(3)22-20/h9,11-12,14-16H,4-8,10,13H2,1-3H3
InChIKeyCGVANQNWXACJCX-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.17
Rot. Bonds10

About 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole

4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole (PubChem CID 160999249) has the molecular formula C20H29BrN2O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole
PubChem CID160999249
Molecular FormulaC20H29BrN2O2S
Molecular Weight441.44 g/mol
Exact Mass440.11
IUPAC Name4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc(-c2nn(C)cc2Br)c1
InChIInChI=1S/C20H29BrN2O2S/c1-16(2)26(24,25)13-8-6-4-5-7-10-17-11-9-12-18(14-17)20-19(21)15-23(3)22-20/h9,11-12,14-16H,4-8,10,13H2,1-3H3
InChIKeyCGVANQNWXACJCX-UHFFFAOYSA-N
XLogP5.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole (CID 160999249) is 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole is CC(C)S(=O)(=O)CCCCCCCc1cccc(-c2nn(C)cc2Br)c1.
What is the InChIKey of 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole?
The InChIKey is CGVANQNWXACJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2S/c1-16(2)26(24,25)13-8-6-4-5-7-10-17-11-9-12-18(14-17)20-19(21)15-23(3)22-20/h9,11-12,14-16H,4-8,10,13H2,1-3H3.
What are the key properties of 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole?
4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole has a molecular weight of 441.44 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole is sourced from PubChem (CID 160999249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).