N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C12H22FN3O — CID 81113806

IUPACN-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(CCCF)c1C
InChIInChI=1S/C12H22FN3O/c1-10-12(9-14-6-8-17-3)11(2)16(15-10)7-4-5-13/h14H,4-9H2,1-3H3
InChIKeyACIFTVQABPYMLG-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.60
Rot. Bonds8

About N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 81113806) has the molecular formula C12H22FN3O and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID81113806
Molecular FormulaC12H22FN3O
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC NameN-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(CCCF)c1C
InChIInChI=1S/C12H22FN3O/c1-10-12(9-14-6-8-17-3)11(2)16(15-10)7-4-5-13/h14H,4-9H2,1-3H3
InChIKeyACIFTVQABPYMLG-UHFFFAOYSA-N
XLogP1.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 81113806) is N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(CCCF)c1C.
What is the InChIKey of N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is ACIFTVQABPYMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3O/c1-10-12(9-14-6-8-17-3)11(2)16(15-10)7-4-5-13/h14H,4-9H2,1-3H3.
What are the key properties of N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 243.33 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81113806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).