5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde

C14H20N4O2 — CID 164917472

IUPAC5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde
SMILESCC(=O)N1CCC(N(C)/C=C\c2[nH]ncc2C=O)CC1
InChIInChI=1S/C14H20N4O2/c1-11(20)18-7-3-13(4-8-18)17(2)6-5-14-12(10-19)9-15-16-14/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,15,16)/b6-5-
InChIKeyAOWJJMDKHLQQLC-WAYWQWQTSA-N
MW276.34 g/mol
LogP1.14
Rot. Bonds4

About 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde

5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 164917472) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde
PubChem CID164917472
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde
SMILESCC(=O)N1CCC(N(C)/C=C\c2[nH]ncc2C=O)CC1
InChIInChI=1S/C14H20N4O2/c1-11(20)18-7-3-13(4-8-18)17(2)6-5-14-12(10-19)9-15-16-14/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,15,16)/b6-5-
InChIKeyAOWJJMDKHLQQLC-WAYWQWQTSA-N
XLogP1.14
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde (CID 164917472) is 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde is CC(=O)N1CCC(N(C)/C=C\c2[nH]ncc2C=O)CC1.
What is the InChIKey of 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is AOWJJMDKHLQQLC-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-11(20)18-7-3-13(4-8-18)17(2)6-5-14-12(10-19)9-15-16-14/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,15,16)/b6-5-.
What are the key properties of 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde?
5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 276.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 164917472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).