3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine

C14H25F2N3 — CID 169105320

IUPAC3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine
SMILESCCNCCC(CC)Cn1nc(C(C)(F)F)cc1C
InChIInChI=1S/C14H25F2N3/c1-5-12(7-8-17-6-2)10-19-11(3)9-13(18-19)14(4,15)16/h9,12,17H,5-8,10H2,1-4H3
InChIKeyZVYUNTKAZVCGRM-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.33
Rot. Bonds8

About 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine

3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine (PubChem CID 169105320) has the molecular formula C14H25F2N3 and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine.

Molecular Properties

Compound Name3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine
PubChem CID169105320
Molecular FormulaC14H25F2N3
Molecular Weight273.37 g/mol
Exact Mass273.20
IUPAC Name3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine
SMILESCCNCCC(CC)Cn1nc(C(C)(F)F)cc1C
InChIInChI=1S/C14H25F2N3/c1-5-12(7-8-17-6-2)10-19-11(3)9-13(18-19)14(4,15)16/h9,12,17H,5-8,10H2,1-4H3
InChIKeyZVYUNTKAZVCGRM-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine?
The IUPAC name of 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine (CID 169105320) is 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine.
What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine?
The canonical SMILES for 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine is CCNCCC(CC)Cn1nc(C(C)(F)F)cc1C.
What is the InChIKey of 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine?
The InChIKey is ZVYUNTKAZVCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3/c1-5-12(7-8-17-6-2)10-19-11(3)9-13(18-19)14(4,15)16/h9,12,17H,5-8,10H2,1-4H3.
What are the key properties of 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine?
3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine has a molecular weight of 273.37 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine is sourced from PubChem (CID 169105320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).