1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane

C10H18N4O2S — CID 120706967

IUPAC1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane
SMILESCCn1nccc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C10H18N4O2S/c1-2-14-10(4-6-12-14)17(15,16)13-8-3-5-11-7-9-13/h4,6,11H,2-3,5,7-9H2,1H3
InChIKeyVHXPXAZXTXLUCQ-UHFFFAOYSA-N
MW258.35 g/mol
LogP-0.11
Rot. Bonds3

About 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane

1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane (PubChem CID 120706967) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane
PubChem CID120706967
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane
SMILESCCn1nccc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C10H18N4O2S/c1-2-14-10(4-6-12-14)17(15,16)13-8-3-5-11-7-9-13/h4,6,11H,2-3,5,7-9H2,1H3
InChIKeyVHXPXAZXTXLUCQ-UHFFFAOYSA-N
XLogP-0.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane (CID 120706967) is 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane is CCn1nccc1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane?
The InChIKey is VHXPXAZXTXLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-2-14-10(4-6-12-14)17(15,16)13-8-3-5-11-7-9-13/h4,6,11H,2-3,5,7-9H2,1H3.
What are the key properties of 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane?
1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane has a molecular weight of 258.35 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 120706967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).