4-(1H-pyrazol-5-yl)-1,4-oxazepane

C8H13N3O — CID 126655328

IUPAC4-(1H-pyrazol-5-yl)-1,4-oxazepane
SMILESc1cc(N2CCCOCC2)[nH]n1
InChIInChI=1S/C8H13N3O/c1-4-11(5-7-12-6-1)8-2-3-9-10-8/h2-3H,1,4-7H2,(H,9,10)
InChIKeyHMNAYLZWKWEVLN-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.64
Rot. Bonds1

About 4-(1H-pyrazol-5-yl)-1,4-oxazepane

4-(1H-pyrazol-5-yl)-1,4-oxazepane (PubChem CID 126655328) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(1H-pyrazol-5-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(1H-pyrazol-5-yl)-1,4-oxazepane
PubChem CID126655328
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-(1H-pyrazol-5-yl)-1,4-oxazepane
SMILESc1cc(N2CCCOCC2)[nH]n1
InChIInChI=1S/C8H13N3O/c1-4-11(5-7-12-6-1)8-2-3-9-10-8/h2-3H,1,4-7H2,(H,9,10)
InChIKeyHMNAYLZWKWEVLN-UHFFFAOYSA-N
XLogP0.64
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-5-yl)-1,4-oxazepane?
The IUPAC name of 4-(1H-pyrazol-5-yl)-1,4-oxazepane (CID 126655328) is 4-(1H-pyrazol-5-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(1H-pyrazol-5-yl)-1,4-oxazepane?
The canonical SMILES for 4-(1H-pyrazol-5-yl)-1,4-oxazepane is c1cc(N2CCCOCC2)[nH]n1.
What is the InChIKey of 4-(1H-pyrazol-5-yl)-1,4-oxazepane?
The InChIKey is HMNAYLZWKWEVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-4-11(5-7-12-6-1)8-2-3-9-10-8/h2-3H,1,4-7H2,(H,9,10).
What are the key properties of 4-(1H-pyrazol-5-yl)-1,4-oxazepane?
4-(1H-pyrazol-5-yl)-1,4-oxazepane has a molecular weight of 167.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-5-yl)-1,4-oxazepane is sourced from PubChem (CID 126655328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).