4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine

C12H13F2N3O — CID 55045109

IUPAC4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(N)c1COc1ccc(F)cc1F
InChIInChI=1S/C12H13F2N3O/c1-7-9(12(15)17(2)16-7)6-18-11-4-3-8(13)5-10(11)14/h3-5H,6,15H2,1-2H3
InChIKeyQKFBWRWXJXMSEJ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.17
Rot. Bonds3

About 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine

4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine (PubChem CID 55045109) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine
PubChem CID55045109
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(N)c1COc1ccc(F)cc1F
InChIInChI=1S/C12H13F2N3O/c1-7-9(12(15)17(2)16-7)6-18-11-4-3-8(13)5-10(11)14/h3-5H,6,15H2,1-2H3
InChIKeyQKFBWRWXJXMSEJ-UHFFFAOYSA-N
XLogP2.17
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine?
The IUPAC name of 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine (CID 55045109) is 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine is Cc1nn(C)c(N)c1COc1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine?
The InChIKey is QKFBWRWXJXMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7-9(12(15)17(2)16-7)6-18-11-4-3-8(13)5-10(11)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine?
4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine has a molecular weight of 253.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenoxy)methyl]-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 55045109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).