N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine

C21H19F2N5O2 — CID 78819289

IUPACN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cc1nc(-c2ccccc2OC(F)F)no1
InChIInChI=1S/C21H19F2N5O2/c1-27(12-15-11-24-28(13-15)16-7-3-2-4-8-16)14-19-25-20(26-30-19)17-9-5-6-10-18(17)29-21(22)23/h2-11,13,21H,12,14H2,1H3
InChIKeyYEDSAZIJKFGIKU-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.16
Rot. Bonds8

About N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine

N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine (PubChem CID 78819289) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
PubChem CID78819289
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cc1nc(-c2ccccc2OC(F)F)no1
InChIInChI=1S/C21H19F2N5O2/c1-27(12-15-11-24-28(13-15)16-7-3-2-4-8-16)14-19-25-20(26-30-19)17-9-5-6-10-18(17)29-21(22)23/h2-11,13,21H,12,14H2,1H3
InChIKeyYEDSAZIJKFGIKU-UHFFFAOYSA-N
XLogP4.16
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine?
The IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine (CID 78819289) is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine is CN(Cc1cnn(-c2ccccc2)c1)Cc1nc(-c2ccccc2OC(F)F)no1.
What is the InChIKey of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine?
The InChIKey is YEDSAZIJKFGIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-27(12-15-11-24-28(13-15)16-7-3-2-4-8-16)14-19-25-20(26-30-19)17-9-5-6-10-18(17)29-21(22)23/h2-11,13,21H,12,14H2,1H3.
What are the key properties of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine?
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine has a molecular weight of 411.41 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine is sourced from PubChem (CID 78819289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).