2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine

C12H21N3O — CID 80682621

IUPAC2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
SMILESCn1cc(CCNCC2CCCOC2)cn1
InChIInChI=1S/C12H21N3O/c1-15-9-11(8-14-15)4-5-13-7-12-3-2-6-16-10-12/h8-9,12-13H,2-7,10H2,1H3
InChIKeyOHZAVJPIDDGMDJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.98
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine

2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine (PubChem CID 80682621) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
PubChem CID80682621
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
SMILESCn1cc(CCNCC2CCCOC2)cn1
InChIInChI=1S/C12H21N3O/c1-15-9-11(8-14-15)4-5-13-7-12-3-2-6-16-10-12/h8-9,12-13H,2-7,10H2,1H3
InChIKeyOHZAVJPIDDGMDJ-UHFFFAOYSA-N
XLogP0.98
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-methylpyrazol-4-yl)-N-(oxan-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

Related Compounds

3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887397
4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 106133809
N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 103015220
1-(oxan-3-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 103660129
1-cyclopentyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 43370784
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(oxan-3-yl)methanamine
CID 79579340
2-(1-methylpyrazol-4-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905121
N-[2-(1-methylpyrazol-4-yl)ethyl]oxetan-3-amine
CID 80683078
N-(cyclobutylmethyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 94609346
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 103920413
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine (CID 80682621) is 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine is Cn1cc(CCNCC2CCCOC2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
The InChIKey is OHZAVJPIDDGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-15-9-11(8-14-15)4-5-13-7-12-3-2-6-16-10-12/h8-9,12-13H,2-7,10H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine has a molecular weight of 223.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine is sourced from PubChem (CID 80682621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).