1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride

C9H7BrClN3O2S — CID 104808098

IUPAC1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(Cc2ccc(Br)cn2)c1
InChIInChI=1S/C9H7BrClN3O2S/c10-7-1-2-8(12-3-7)5-14-6-9(4-13-14)17(11,15)16/h1-4,6H,5H2
InChIKeyBPLUSKIRQUUIOR-UHFFFAOYSA-N
MW336.60 g/mol
LogP2.02
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride

1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 104808098) has the molecular formula C9H7BrClN3O2S and a molecular weight of 336.60 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID104808098
Molecular FormulaC9H7BrClN3O2S
Molecular Weight336.60 g/mol
Exact Mass334.91
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(Cc2ccc(Br)cn2)c1
InChIInChI=1S/C9H7BrClN3O2S/c10-7-1-2-8(12-3-7)5-14-6-9(4-13-14)17(11,15)16/h1-4,6H,5H2
InChIKeyBPLUSKIRQUUIOR-UHFFFAOYSA-N
XLogP2.02
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.60
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(4-chloropyrazol-1-yl)methyl]pyridine
CID 104809162
5-bromo-2-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 104809156
1-[1-[(5-bromo-2-pyridinyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104811703
1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 64778631
1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 64778434
5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine
CID 104810331
4-[(5-bromo-2-pyridinyl)methoxy]-3,5-dichlorobenzenesulfonyl chloride
CID 104796586
5-bromo-2-[(4-chloro-3-methylpyrazol-1-yl)methyl]pyridine
CID 104809313
1-[(1-ethylimidazol-2-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82913096
1-[(2-chloro-5-fluorophenyl)methyl]pyrazole-4-sulfonyl chloride
CID 102619521
4-[(5-bromo-2-pyridinyl)methoxy]-3,5-difluorobenzenesulfonyl chloride
CID 104796604
1-(quinolin-6-ylmethyl)pyrazole-4-sulfonyl chloride
CID 82913308

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride (CID 104808098) is 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(Cc2ccc(Br)cn2)c1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is BPLUSKIRQUUIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3O2S/c10-7-1-2-8(12-3-7)5-14-6-9(4-13-14)17(11,15)16/h1-4,6H,5H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride?
1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 336.60 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 104808098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).