4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide

C12H20BrN3O2S — CID 114083665

IUPAC4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCCn1nc(C)c(Br)c1CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H20BrN3O2S/c1-3-16-11(12(13)10(2)14-16)9-15-5-4-7-19(17,18)8-6-15/h3-9H2,1-2H3
InChIKeyUEHZKMAJCYVVPL-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.59
Rot. Bonds3

About 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide

4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 114083665) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide
PubChem CID114083665
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCCn1nc(C)c(Br)c1CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H20BrN3O2S/c1-3-16-11(12(13)10(2)14-16)9-15-5-4-7-19(17,18)8-6-15/h3-9H2,1-2H3
InChIKeyUEHZKMAJCYVVPL-UHFFFAOYSA-N
XLogP1.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide (CID 114083665) is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide is CCn1nc(C)c(Br)c1CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is UEHZKMAJCYVVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-3-16-11(12(13)10(2)14-16)9-15-5-4-7-19(17,18)8-6-15/h3-9H2,1-2H3.
What are the key properties of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide?
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 350.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 114083665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).