2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal

C18H28N4O3 — CID 135306052

IUPAC2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal
SMILESCC(C)(C=O)Cn1ccc(C2CCN(C(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C18H28N4O3/c1-18(2,14-23)13-22-8-5-16(19-22)15-3-6-20(7-4-15)17(24)21-9-11-25-12-10-21/h5,8,14-15H,3-4,6-7,9-13H2,1-2H3
InChIKeyLKCBBXHXOGQCSM-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.74
Rot. Bonds4

About 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal

2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal (PubChem CID 135306052) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal
PubChem CID135306052
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal
SMILESCC(C)(C=O)Cn1ccc(C2CCN(C(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C18H28N4O3/c1-18(2,14-23)13-22-8-5-16(19-22)15-3-6-20(7-4-15)17(24)21-9-11-25-12-10-21/h5,8,14-15H,3-4,6-7,9-13H2,1-2H3
InChIKeyLKCBBXHXOGQCSM-UHFFFAOYSA-N
XLogP1.74
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal?
The IUPAC name of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal (CID 135306052) is 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal.
What is the SMILES notation for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal?
The canonical SMILES for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal is CC(C)(C=O)Cn1ccc(C2CCN(C(=O)N3CCOCC3)CC2)n1.
What is the InChIKey of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal?
The InChIKey is LKCBBXHXOGQCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,14-23)13-22-8-5-16(19-22)15-3-6-20(7-4-15)17(24)21-9-11-25-12-10-21/h5,8,14-15H,3-4,6-7,9-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal?
2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal has a molecular weight of 348.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]propanal is sourced from PubChem (CID 135306052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).