2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine

C12H22N4O — CID 83089014

IUPAC2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESCc1nn(C)cc1C(CN)N1CCCOCC1
InChIInChI=1S/C12H22N4O/c1-10-11(9-15(2)14-10)12(8-13)16-4-3-6-17-7-5-16/h9,12H,3-8,13H2,1-2H3
InChIKeyMSVRNUNWBRBMQS-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.45
Rot. Bonds3

About 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine

2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine (PubChem CID 83089014) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine
PubChem CID83089014
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESCc1nn(C)cc1C(CN)N1CCCOCC1
InChIInChI=1S/C12H22N4O/c1-10-11(9-15(2)14-10)12(8-13)16-4-3-6-17-7-5-16/h9,12H,3-8,13H2,1-2H3
InChIKeyMSVRNUNWBRBMQS-UHFFFAOYSA-N
XLogP0.45
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine 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 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine (CID 83089014) is 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine is Cc1nn(C)cc1C(CN)N1CCCOCC1.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The InChIKey is MSVRNUNWBRBMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-10-11(9-15(2)14-10)12(8-13)16-4-3-6-17-7-5-16/h9,12H,3-8,13H2,1-2H3.
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine has a molecular weight of 238.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 83089014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).