3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C13H22N4O — CID 43644926

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1n[nH]c(C)c1CNCCC(=O)N1CCCC1
InChIInChI=1S/C13H22N4O/c1-10-12(11(2)16-15-10)9-14-6-5-13(18)17-7-3-4-8-17/h14H,3-9H2,1-2H3,(H,15,16)
InChIKeyJXWHKJUFONJSOY-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.13
Rot. Bonds5

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43644926) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43644926
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1n[nH]c(C)c1CNCCC(=O)N1CCCC1
InChIInChI=1S/C13H22N4O/c1-10-12(11(2)16-15-10)9-14-6-5-13(18)17-7-3-4-8-17/h14H,3-9H2,1-2H3,(H,15,16)
InChIKeyJXWHKJUFONJSOY-UHFFFAOYSA-N
XLogP1.13
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 43644926) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is Cc1n[nH]c(C)c1CNCCC(=O)N1CCCC1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JXWHKJUFONJSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-12(11(2)16-15-10)9-14-6-5-13(18)17-7-3-4-8-17/h14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 250.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43644926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).