1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone

C10H13N3O4 — CID 124674893

IUPAC1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1CCCCO1
InChIInChI=1S/C10H13N3O4/c1-7(14)10-8(13(15)16)6-11-12(10)9-4-2-3-5-17-9/h6,9H,2-5H2,1H3/t9-/m0/s1
InChIKeyVUWXHAHTJLICRE-VIFPVBQESA-N
MW239.23 g/mol
LogP1.69
Rot. Bonds3

About 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone

1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone (PubChem CID 124674893) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
PubChem CID124674893
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1CCCCO1
InChIInChI=1S/C10H13N3O4/c1-7(14)10-8(13(15)16)6-11-12(10)9-4-2-3-5-17-9/h6,9H,2-5H2,1H3/t9-/m0/s1
InChIKeyVUWXHAHTJLICRE-VIFPVBQESA-N
XLogP1.69
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone?
The IUPAC name of 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone (CID 124674893) is 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone is CC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1CCCCO1.
What is the InChIKey of 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone?
The InChIKey is VUWXHAHTJLICRE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13N3O4/c1-7(14)10-8(13(15)16)6-11-12(10)9-4-2-3-5-17-9/h6,9H,2-5H2,1H3/t9-/m0/s1.
What are the key properties of 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone?
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone has a molecular weight of 239.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 124674893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).