2-(2-methylpyrazol-3-yl)-1,4-oxazepane

C9H15N3O — CID 130791824

IUPAC2-(2-methylpyrazol-3-yl)-1,4-oxazepane
SMILESCn1nccc1C1CNCCCO1
InChIInChI=1S/C9H15N3O/c1-12-8(3-5-11-12)9-7-10-4-2-6-13-9/h3,5,9-10H,2,4,6-7H2,1H3
InChIKeyZCLUCTWDLZHCIA-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.47
Rot. Bonds1

About 2-(2-methylpyrazol-3-yl)-1,4-oxazepane

2-(2-methylpyrazol-3-yl)-1,4-oxazepane (PubChem CID 130791824) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)-1,4-oxazepane.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)-1,4-oxazepane
PubChem CID130791824
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-(2-methylpyrazol-3-yl)-1,4-oxazepane
SMILESCn1nccc1C1CNCCCO1
InChIInChI=1S/C9H15N3O/c1-12-8(3-5-11-12)9-7-10-4-2-6-13-9/h3,5,9-10H,2,4,6-7H2,1H3
InChIKeyZCLUCTWDLZHCIA-UHFFFAOYSA-N
XLogP0.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)-1,4-oxazepane?
The IUPAC name of 2-(2-methylpyrazol-3-yl)-1,4-oxazepane (CID 130791824) is 2-(2-methylpyrazol-3-yl)-1,4-oxazepane.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)-1,4-oxazepane?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)-1,4-oxazepane is Cn1nccc1C1CNCCCO1.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)-1,4-oxazepane?
The InChIKey is ZCLUCTWDLZHCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-8(3-5-11-12)9-7-10-4-2-6-13-9/h3,5,9-10H,2,4,6-7H2,1H3.
What are the key properties of 2-(2-methylpyrazol-3-yl)-1,4-oxazepane?
2-(2-methylpyrazol-3-yl)-1,4-oxazepane has a molecular weight of 181.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)-1,4-oxazepane is sourced from PubChem (CID 130791824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).