4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole

C10H9BrN2S — CID 99800763

IUPAC4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole
SMILESBrc1ccc(SCc2cn[nH]c2)cc1
InChIInChI=1S/C10H9BrN2S/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7H2,(H,12,13)
InChIKeyOMOXGBKLMJDAGD-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.46
Rot. Bonds3

About 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole

4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole (PubChem CID 99800763) has the molecular formula C10H9BrN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole
PubChem CID99800763
Molecular FormulaC10H9BrN2S
Molecular Weight269.17 g/mol
Exact Mass267.97
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole
SMILESBrc1ccc(SCc2cn[nH]c2)cc1
InChIInChI=1S/C10H9BrN2S/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7H2,(H,12,13)
InChIKeyOMOXGBKLMJDAGD-UHFFFAOYSA-N
XLogP3.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole (CID 99800763) is 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole is Brc1ccc(SCc2cn[nH]c2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole?
The InChIKey is OMOXGBKLMJDAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7H2,(H,12,13).
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole?
4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole has a molecular weight of 269.17 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole is sourced from PubChem (CID 99800763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).