N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine

C13H16BrN3O2 — CID 43776617

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine
SMILESCOc1cc(Br)c(CNc2cnn(C)c2)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-17-8-10(7-16-17)15-6-9-4-12(18-2)13(19-3)5-11(9)14/h4-5,7-8,15H,6H2,1-3H3
InChIKeyJSRUZZDTXZVILO-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.81
Rot. Bonds5

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine (PubChem CID 43776617) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine
PubChem CID43776617
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine
SMILESCOc1cc(Br)c(CNc2cnn(C)c2)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-17-8-10(7-16-17)15-6-9-4-12(18-2)13(19-3)5-11(9)14/h4-5,7-8,15H,6H2,1-3H3
InChIKeyJSRUZZDTXZVILO-UHFFFAOYSA-N
XLogP2.81
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine (CID 43776617) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine is COc1cc(Br)c(CNc2cnn(C)c2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine?
The InChIKey is JSRUZZDTXZVILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-17-8-10(7-16-17)15-6-9-4-12(18-2)13(19-3)5-11(9)14/h4-5,7-8,15H,6H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine has a molecular weight of 326.19 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 43776617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).