N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine

C20H16FN5O3 — CID 46995458

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
SMILESFc1ccc(-c2[nH]ncc2CNCc2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H16FN5O3/c21-15-4-1-12(2-5-15)19-14(9-23-25-19)8-22-10-18-24-20(29-26-18)13-3-6-16-17(7-13)28-11-27-16/h1-7,9,22H,8,10-11H2,(H,23,25)
InChIKeyBFDUACSQCGKNAI-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.28
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine

N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine (PubChem CID 46995458) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
PubChem CID46995458
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
SMILESFc1ccc(-c2[nH]ncc2CNCc2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H16FN5O3/c21-15-4-1-12(2-5-15)19-14(9-23-25-19)8-22-10-18-24-20(29-26-18)13-3-6-16-17(7-13)28-11-27-16/h1-7,9,22H,8,10-11H2,(H,23,25)
InChIKeyBFDUACSQCGKNAI-UHFFFAOYSA-N
XLogP3.28
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine with MolForge

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Related Compounds

N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
CID 47052274
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337
4-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 47052382
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
CID 50975457
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 110905460
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
CID 166205024
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 47052497
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56909311
N'-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
CID 28734589

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine?
The IUPAC name of 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) is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine is Fc1ccc(-c2[nH]ncc2CNCc2noc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine?
The InChIKey is BFDUACSQCGKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c21-15-4-1-12(2-5-15)19-14(9-23-25-19)8-22-10-18-24-20(29-26-18)13-3-6-16-17(7-13)28-11-27-16/h1-7,9,22H,8,10-11H2,(H,23,25).
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine?
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine has a molecular weight of 393.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine is sourced from PubChem (CID 46995458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).