3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine

C12H11F2N3O2 — CID 117421184

IUPAC3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cc(C(F)F)cc3c2OCO3)cc1N
InChIInChI=1S/C12H11F2N3O2/c1-17-10(15)4-8(16-17)7-2-6(12(13)14)3-9-11(7)19-5-18-9/h2-4,12H,5,15H2,1H3
InChIKeyWETFBIWVNGKGEU-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.34
Rot. Bonds2

About 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine

3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine (PubChem CID 117421184) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
PubChem CID117421184
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cc(C(F)F)cc3c2OCO3)cc1N
InChIInChI=1S/C12H11F2N3O2/c1-17-10(15)4-8(16-17)7-2-6(12(13)14)3-9-11(7)19-5-18-9/h2-4,12H,5,15H2,1H3
InChIKeyWETFBIWVNGKGEU-UHFFFAOYSA-N
XLogP2.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117476970
3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117455221
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
CID 117451239
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 137004842
5-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazol-3-amine
CID 117423939
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine (CID 117421184) is 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine is Cn1nc(-c2cc(C(F)F)cc3c2OCO3)cc1N.
What is the InChIKey of 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine?
The InChIKey is WETFBIWVNGKGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-17-10(15)4-8(16-17)7-2-6(12(13)14)3-9-11(7)19-5-18-9/h2-4,12H,5,15H2,1H3.
What are the key properties of 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine?
3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine has a molecular weight of 267.24 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 117421184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).