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

C17H26N4O3 — CID 135306113

IUPAC2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal
SMILESCC(C)(C=O)Cn1ccc(C2CCN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C17H26N4O3/c1-17(2,13-22)12-21-6-4-15(18-21)14-3-5-20(11-14)16(23)19-7-9-24-10-8-19/h4,6,13-14H,3,5,7-12H2,1-2H3
InChIKeyNYNOUGCEZIEOEM-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.35
Rot. Bonds4

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

2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal (PubChem CID 135306113) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal
PubChem CID135306113
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal
SMILESCC(C)(C=O)Cn1ccc(C2CCN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C17H26N4O3/c1-17(2,13-22)12-21-6-4-15(18-21)14-3-5-20(11-14)16(23)19-7-9-24-10-8-19/h4,6,13-14H,3,5,7-12H2,1-2H3
InChIKeyNYNOUGCEZIEOEM-UHFFFAOYSA-N
XLogP1.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.35
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)pyrrolidin-3-yl]pyrazol-1-yl]propanal?
The IUPAC name of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal (CID 135306113) is 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal.
What is the SMILES notation for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal?
The canonical SMILES for 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal is CC(C)(C=O)Cn1ccc(C2CCN(C(=O)N3CCOCC3)C2)n1.
What is the InChIKey of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal?
The InChIKey is NYNOUGCEZIEOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,13-22)12-21-6-4-15(18-21)14-3-5-20(11-14)16(23)19-7-9-24-10-8-19/h4,6,13-14H,3,5,7-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal?
2,2-dimethyl-3-[3-[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]pyrazol-1-yl]propanal has a molecular weight of 334.42 g/mol, XLogP of 1.35, 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)pyrrolidin-3-yl]pyrazol-1-yl]propanal is sourced from PubChem (CID 135306113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).