1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde

C15H16N2O2 — CID 139175989

IUPAC1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)cnn1[C@@H]1CCCCO1
InChIInChI=1S/C15H16N2O2/c18-11-14-13(12-6-2-1-3-7-12)10-16-17(14)15-8-4-5-9-19-15/h1-3,6-7,10-11,15H,4-5,8-9H2/t15-/m0/s1
InChIKeyIADQPYYXQCFDIR-HNNXBMFYSA-N
MW256.31 g/mol
LogP3.06
Rot. Bonds3

About 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde

1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde (PubChem CID 139175989) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde
PubChem CID139175989
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)cnn1[C@@H]1CCCCO1
InChIInChI=1S/C15H16N2O2/c18-11-14-13(12-6-2-1-3-7-12)10-16-17(14)15-8-4-5-9-19-15/h1-3,6-7,10-11,15H,4-5,8-9H2/t15-/m0/s1
InChIKeyIADQPYYXQCFDIR-HNNXBMFYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde?
The IUPAC name of 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde (CID 139175989) is 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde?
The canonical SMILES for 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde is O=Cc1c(-c2ccccc2)cnn1[C@@H]1CCCCO1.
What is the InChIKey of 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde?
The InChIKey is IADQPYYXQCFDIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-11-14-13(12-6-2-1-3-7-12)10-16-17(14)15-8-4-5-9-19-15/h1-3,6-7,10-11,15H,4-5,8-9H2/t15-/m0/s1.
What are the key properties of 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde?
1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde has a molecular weight of 256.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-oxan-2-yl]-4-phenylpyrazole-5-carbaldehyde is sourced from PubChem (CID 139175989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).