2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine

C14H17F2N3O — CID 79887516

IUPAC2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine
SMILESCc1cc(COc2c(F)cc(CCN)cc2F)n(C)n1
InChIInChI=1S/C14H17F2N3O/c1-9-5-11(19(2)18-9)8-20-14-12(15)6-10(3-4-17)7-13(14)16/h5-7H,3-4,8,17H2,1-2H3
InChIKeyNLDSHRBOIAXVLB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.09
Rot. Bonds5

About 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine

2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine (PubChem CID 79887516) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine
PubChem CID79887516
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine
SMILESCc1cc(COc2c(F)cc(CCN)cc2F)n(C)n1
InChIInChI=1S/C14H17F2N3O/c1-9-5-11(19(2)18-9)8-20-14-12(15)6-10(3-4-17)7-13(14)16/h5-7H,3-4,8,17H2,1-2H3
InChIKeyNLDSHRBOIAXVLB-UHFFFAOYSA-N
XLogP2.09
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine?
The IUPAC name of 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine (CID 79887516) is 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine.
What is the SMILES notation for 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine?
The canonical SMILES for 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine is Cc1cc(COc2c(F)cc(CCN)cc2F)n(C)n1.
What is the InChIKey of 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine?
The InChIKey is NLDSHRBOIAXVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-9-5-11(19(2)18-9)8-20-14-12(15)6-10(3-4-17)7-13(14)16/h5-7H,3-4,8,17H2,1-2H3.
What are the key properties of 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine?
2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine has a molecular weight of 281.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine is sourced from PubChem (CID 79887516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).