4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde

C19H27N3O3 — CID 90461249

IUPAC4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
SMILESO=Cc1nn([C@H]2CCCCO2)cc1C1=CC[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C19H27N3O3/c23-14-18-17(13-22(20-18)19-3-1-2-10-25-19)15-4-6-16(7-5-15)21-8-11-24-12-9-21/h4,13-14,16,19H,1-3,5-12H2/t16-,19-/m1/s1
InChIKeyWUMVJCPUTHTOFB-VQIMIIECSA-N
MW345.44 g/mol
LogP2.66
Rot. Bonds4

About 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde

4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde (PubChem CID 90461249) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
PubChem CID90461249
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
SMILESO=Cc1nn([C@H]2CCCCO2)cc1C1=CC[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C19H27N3O3/c23-14-18-17(13-22(20-18)19-3-1-2-10-25-19)15-4-6-16(7-5-15)21-8-11-24-12-9-21/h4,13-14,16,19H,1-3,5-12H2/t16-,19-/m1/s1
InChIKeyWUMVJCPUTHTOFB-VQIMIIECSA-N
XLogP2.66
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
The IUPAC name of 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde (CID 90461249) is 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
The canonical SMILES for 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde is O=Cc1nn([C@H]2CCCCO2)cc1C1=CC[C@@H](N2CCOCC2)CC1.
What is the InChIKey of 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
The InChIKey is WUMVJCPUTHTOFB-VQIMIIECSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-14-18-17(13-22(20-18)19-3-1-2-10-25-19)15-4-6-16(7-5-15)21-8-11-24-12-9-21/h4,13-14,16,19H,1-3,5-12H2/t16-,19-/m1/s1.
What are the key properties of 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde has a molecular weight of 345.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-morpholin-4-ylcyclohexen-1-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 90461249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).