2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine

C12H20ClN3O — CID 55088662

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCc1nn(CCNCC2CCOC2)c(C)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-9-12(13)10(2)16(15-9)5-4-14-7-11-3-6-17-8-11/h11,14H,3-8H2,1-2H3
InChIKeyVJHCGEKCLYEOFK-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.78
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 55088662) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID55088662
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCc1nn(CCNCC2CCOC2)c(C)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-9-12(13)10(2)16(15-9)5-4-14-7-11-3-6-17-8-11/h11,14H,3-8H2,1-2H3
InChIKeyVJHCGEKCLYEOFK-UHFFFAOYSA-N
XLogP1.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)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-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine (CID 55088662) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine is Cc1nn(CCNCC2CCOC2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is VJHCGEKCLYEOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9-12(13)10(2)16(15-9)5-4-14-7-11-3-6-17-8-11/h11,14H,3-8H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 257.76 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 55088662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).