N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine

C12H12BrN3O2 — CID 43534717

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C12H12BrN3O2/c1-16-6-9(5-15-16)14-4-8-2-11-12(3-10(8)13)18-7-17-11/h2-3,5-6,14H,4,7H2,1H3
InChIKeyHCJWVYQZUWCDRM-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.52
Rot. Bonds3

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine (PubChem CID 43534717) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
PubChem CID43534717
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C12H12BrN3O2/c1-16-6-9(5-15-16)14-4-8-2-11-12(3-10(8)13)18-7-17-11/h2-3,5-6,14H,4,7H2,1H3
InChIKeyHCJWVYQZUWCDRM-UHFFFAOYSA-N
XLogP2.52
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
CID 43695324
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776617
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine
CID 115556752
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
N-[(2-bromothiophen-3-yl)methyl]-1-methylpyrazol-4-amine
CID 130949120
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776644
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
CID 82860190

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine (CID 43534717) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine is Cn1cc(NCc2cc3c(cc2Br)OCO3)cn1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine?
The InChIKey is HCJWVYQZUWCDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-6-9(5-15-16)14-4-8-2-11-12(3-10(8)13)18-7-17-11/h2-3,5-6,14H,4,7H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine has a molecular weight of 310.15 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 43534717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).