N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine

C20H20FN3O3 — CID 47052274

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
SMILESFc1ccccc1OCCCNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20FN3O3/c21-16-4-1-2-5-17(16)25-9-3-8-22-11-15-12-23-24-20(15)14-6-7-18-19(10-14)27-13-26-18/h1-2,4-7,10,12,22H,3,8-9,11,13H2,(H,23,24)
InChIKeyFLIBAMGUQTYLPC-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.50
Rot. Bonds8

About N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine

N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine (PubChem CID 47052274) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
PubChem CID47052274
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
SMILESFc1ccccc1OCCCNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20FN3O3/c21-16-4-1-2-5-17(16)25-9-3-8-22-11-15-12-23-24-20(15)14-6-7-18-19(10-14)27-13-26-18/h1-2,4-7,10,12,22H,3,8-9,11,13H2,(H,23,24)
InChIKeyFLIBAMGUQTYLPC-UHFFFAOYSA-N
XLogP3.50
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 46995458
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
CID 52986592
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
CID 28734589
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-pyridin-2-ylbutan-1-amine
CID 46990222
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
CID 111336603
4-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 47052382
N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485108
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N'-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 110905460

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine (CID 47052274) is N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine is Fc1ccccc1OCCCNCc1cn[nH]c1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine?
The InChIKey is FLIBAMGUQTYLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-16-4-1-2-5-17(16)25-9-3-8-22-11-15-12-23-24-20(15)14-6-7-18-19(10-14)27-13-26-18/h1-2,4-7,10,12,22H,3,8-9,11,13H2,(H,23,24).
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine?
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine has a molecular weight of 369.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine is sourced from PubChem (CID 47052274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).