N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine

C12H12BrN3O2 — CID 54921374

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C12H12BrN3O2/c1-16-3-2-11(15-16)14-6-8-4-9(13)12-10(5-8)17-7-18-12/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyZCYLIZNLYJUTTR-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.52
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine (PubChem CID 54921374) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
PubChem CID54921374
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C12H12BrN3O2/c1-16-3-2-11(15-16)14-6-8-4-9(13)12-10(5-8)17-7-18-12/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyZCYLIZNLYJUTTR-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

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
CID 60809796
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
CID 60932086
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(3-bromo-5-fluorophenyl)methyl]-1-methylpyrazol-3-amine
CID 79779591
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332623
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine (CID 54921374) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine is Cn1ccc(NCc2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine?
The InChIKey is ZCYLIZNLYJUTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-3-2-11(15-16)14-6-8-4-9(13)12-10(5-8)17-7-18-12/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-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-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 54921374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).