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

C16H24N4O3 — CID 135306138

IUPAC2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal
SMILESCC(C)(C=O)Cn1ccc(C2CN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C16H24N4O3/c1-16(2,12-21)11-20-4-3-14(17-20)13-9-19(10-13)15(22)18-5-7-23-8-6-18/h3-4,12-13H,5-11H2,1-2H3
InChIKeyFSINEDLROPFXHB-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.96
Rot. Bonds4

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

2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal (PubChem CID 135306138) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal
PubChem CID135306138
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal
SMILESCC(C)(C=O)Cn1ccc(C2CN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C16H24N4O3/c1-16(2,12-21)11-20-4-3-14(17-20)13-9-19(10-13)15(22)18-5-7-23-8-6-18/h3-4,12-13H,5-11H2,1-2H3
InChIKeyFSINEDLROPFXHB-UHFFFAOYSA-N
XLogP0.96
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.96
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)azetidin-3-yl]pyrazol-1-yl]propanal?
The IUPAC name of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal (CID 135306138) is 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal.
What is the SMILES notation for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal?
The canonical SMILES for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal is CC(C)(C=O)Cn1ccc(C2CN(C(=O)N3CCOCC3)C2)n1.
What is the InChIKey of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal?
The InChIKey is FSINEDLROPFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,12-21)11-20-4-3-14(17-20)13-9-19(10-13)15(22)18-5-7-23-8-6-18/h3-4,12-13H,5-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal?
2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]propanal has a molecular weight of 320.39 g/mol, XLogP of 0.96, 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)azetidin-3-yl]pyrazol-1-yl]propanal is sourced from PubChem (CID 135306138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).