4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one

C16H25N5O — CID 175700856

IUPAC4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CC(CN2CC(n3cccn3)C2)C1
InChIInChI=1S/C16H25N5O/c1-18(2)7-3-5-16(22)20-10-14(11-20)9-19-12-15(13-19)21-8-4-6-17-21/h3-6,8,14-15H,7,9-13H2,1-2H3
InChIKeyUCKIRWKBDQPQSI-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.32
Rot. Bonds6

About 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one

4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one (PubChem CID 175700856) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one
PubChem CID175700856
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CC(CN2CC(n3cccn3)C2)C1
InChIInChI=1S/C16H25N5O/c1-18(2)7-3-5-16(22)20-10-14(11-20)9-19-12-15(13-19)21-8-4-6-17-21/h3-6,8,14-15H,7,9-13H2,1-2H3
InChIKeyUCKIRWKBDQPQSI-UHFFFAOYSA-N
XLogP0.32
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one (CID 175700856) is 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one is CN(C)CC=CC(=O)N1CC(CN2CC(n3cccn3)C2)C1.
What is the InChIKey of 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one?
The InChIKey is UCKIRWKBDQPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-18(2)7-3-5-16(22)20-10-14(11-20)9-19-12-15(13-19)21-8-4-6-17-21/h3-6,8,14-15H,7,9-13H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one?
4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one has a molecular weight of 303.41 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 175700856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).