1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one

C12H19N3O3 — CID 70771177

IUPAC1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCOCC(O)C1
InChIInChI=1S/C12H19N3O3/c16-11-8-15(4-5-18-9-11)12(17)3-1-2-10-6-13-14-7-10/h6-7,11,16H,1-5,8-9H2,(H,13,14)
InChIKeyBLQXGNXLYVFTDZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.05
Rot. Bonds4

About 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one

1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 70771177) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID70771177
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCOCC(O)C1
InChIInChI=1S/C12H19N3O3/c16-11-8-15(4-5-18-9-11)12(17)3-1-2-10-6-13-14-7-10/h6-7,11,16H,1-5,8-9H2,(H,13,14)
InChIKeyBLQXGNXLYVFTDZ-UHFFFAOYSA-N
XLogP-0.05
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one (CID 70771177) is 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCOCC(O)C1.
What is the InChIKey of 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is BLQXGNXLYVFTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-11-8-15(4-5-18-9-11)12(17)3-1-2-10-6-13-14-7-10/h6-7,11,16H,1-5,8-9H2,(H,13,14).
What are the key properties of 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 253.30 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 70771177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).