3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine

C13H13F2N3O2 — CID 117451239

IUPAC3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cc3c(cc2C(C)(F)F)OCO3)cc1N
InChIInChI=1S/C13H13F2N3O2/c1-13(14,15)8-4-11-10(19-6-20-11)3-7(8)9-5-12(16)18(2)17-9/h3-5H,6,16H2,1-2H3
InChIKeyDWJUSZMRLAGUBF-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.51
Rot. Bonds2

About 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine

3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine (PubChem CID 117451239) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
PubChem CID117451239
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cc3c(cc2C(C)(F)F)OCO3)cc1N
InChIInChI=1S/C13H13F2N3O2/c1-13(14,15)8-4-11-10(19-6-20-11)3-7(8)9-5-12(16)18(2)17-9/h3-5H,6,16H2,1-2H3
InChIKeyDWJUSZMRLAGUBF-UHFFFAOYSA-N
XLogP2.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117478815
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
CID 117421184
3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117476970
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160
7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 137004842
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine
CID 117459276

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine (CID 117451239) is 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine is Cn1nc(-c2cc3c(cc2C(C)(F)F)OCO3)cc1N.
What is the InChIKey of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine?
The InChIKey is DWJUSZMRLAGUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-13(14,15)8-4-11-10(19-6-20-11)3-7(8)9-5-12(16)18(2)17-9/h3-5H,6,16H2,1-2H3.
What are the key properties of 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine?
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine has a molecular weight of 281.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 117451239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).