3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine

C12H21N3O — CID 115887397

IUPAC3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
SMILESCn1cc(CCCNCC2CCOC2)cn1
InChIInChI=1S/C12H21N3O/c1-15-9-11(8-14-15)3-2-5-13-7-12-4-6-16-10-12/h8-9,12-13H,2-7,10H2,1H3
InChIKeyVFDSHXJUKBXXJF-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.98
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine

3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine (PubChem CID 115887397) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
PubChem CID115887397
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
SMILESCn1cc(CCCNCC2CCOC2)cn1
InChIInChI=1S/C12H21N3O/c1-15-9-11(8-14-15)3-2-5-13-7-12-4-6-16-10-12/h8-9,12-13H,2-7,10H2,1H3
InChIKeyVFDSHXJUKBXXJF-UHFFFAOYSA-N
XLogP0.98
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Related Compounds

2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 80682621
N-methyl-4-(1-methylpyrazol-4-yl)-1-(oxolan-3-yl)butan-2-amine
CID 103012081
4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 106133809
N-[(1-ethylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 62126341
1-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647254
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 103015220
3-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]propan-1-amine
CID 122240718
N-ethyl-1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)propan-2-amine
CID 113362176
N-[(1-methylpyrazol-4-yl)methyl]oxolan-3-amine
CID 63335876
N-methyl-3-[1-(oxan-4-yl)pyrazol-4-yl]propan-1-amine
CID 105481100
N-[2-(1-methylpyrazol-4-yl)ethyl]oxetan-3-amine
CID 80683078

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine (CID 115887397) is 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine is Cn1cc(CCCNCC2CCOC2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine?
The InChIKey is VFDSHXJUKBXXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-15-9-11(8-14-15)3-2-5-13-7-12-4-6-16-10-12/h8-9,12-13H,2-7,10H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine?
3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 115887397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).