3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine

C11H10BrN3O2 — CID 117476970

IUPAC3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2ccc(Br)c3c2OCO3)cc1N
InChIInChI=1S/C11H10BrN3O2/c1-15-9(13)4-8(14-15)6-2-3-7(12)11-10(6)16-5-17-11/h2-4H,5,13H2,1H3
InChIKeyNTKFECYNAGPXHC-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.16
Rot. Bonds1

About 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine

3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine (PubChem CID 117476970) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
PubChem CID117476970
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2ccc(Br)c3c2OCO3)cc1N
InChIInChI=1S/C11H10BrN3O2/c1-15-9(13)4-8(14-15)6-2-3-7(12)11-10(6)16-5-17-11/h2-4H,5,13H2,1H3
InChIKeyNTKFECYNAGPXHC-UHFFFAOYSA-N
XLogP2.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
CID 117421184
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
3-(5-bromo-1-methylpyrazol-4-yl)-1-methylpyrazol-5-amine
CID 127006262
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
CID 117444365
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
CID 117451239
3-(2-bromo-3,4-difluorophenyl)-1-methylpyrazol-5-amine
CID 117464618
3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine
CID 117407828
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine (CID 117476970) is 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine is Cn1nc(-c2ccc(Br)c3c2OCO3)cc1N.
What is the InChIKey of 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine?
The InChIKey is NTKFECYNAGPXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-15-9(13)4-8(14-15)6-2-3-7(12)11-10(6)16-5-17-11/h2-4H,5,13H2,1H3.
What are the key properties of 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine?
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine has a molecular weight of 296.12 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117476970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).