1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol

C11H13BrN2O3S2 — CID 47075927

IUPAC1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
SMILESO=S(=O)(Cc1csc(Br)c1)CC(O)Cn1cccn1
InChIInChI=1S/C11H13BrN2O3S2/c12-11-4-9(6-18-11)7-19(16,17)8-10(15)5-14-3-1-2-13-14/h1-4,6,10,15H,5,7-8H2
InChIKeyTTXBGRFIMMKHLA-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.68
Rot. Bonds6

About 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol

1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol (PubChem CID 47075927) has the molecular formula C11H13BrN2O3S2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
PubChem CID47075927
Molecular FormulaC11H13BrN2O3S2
Molecular Weight365.27 g/mol
Exact Mass363.96
IUPAC Name1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
SMILESO=S(=O)(Cc1csc(Br)c1)CC(O)Cn1cccn1
InChIInChI=1S/C11H13BrN2O3S2/c12-11-4-9(6-18-11)7-19(16,17)8-10(15)5-14-3-1-2-13-14/h1-4,6,10,15H,5,7-8H2
InChIKeyTTXBGRFIMMKHLA-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol (CID 47075927) is 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol is O=S(=O)(Cc1csc(Br)c1)CC(O)Cn1cccn1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is TTXBGRFIMMKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S2/c12-11-4-9(6-18-11)7-19(16,17)8-10(15)5-14-3-1-2-13-14/h1-4,6,10,15H,5,7-8H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 365.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 47075927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).