N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine

C13H15BrN4O2 — CID 43768838

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN4O2/c1-8-13(9(2)17(3)16-8)15-7-10-4-5-11(14)12(6-10)18(19)20/h4-6,15H,7H2,1-3H3
InChIKeyROFFWDDFVBZCBD-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.32
Rot. Bonds4

About N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine

N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine (PubChem CID 43768838) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
PubChem CID43768838
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN4O2/c1-8-13(9(2)17(3)16-8)15-7-10-4-5-11(14)12(6-10)18(19)20/h4-6,15H,7H2,1-3H3
InChIKeyROFFWDDFVBZCBD-UHFFFAOYSA-N
XLogP3.32
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
N-[(4-bromophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664301
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
N-[(3,4-difluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664340
3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 103877986
1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55168277
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
N-[(4-tert-butylphenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28554082
N-[(4-fluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664304
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62903195

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine (CID 43768838) is N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine is Cc1nn(C)c(C)c1NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine?
The InChIKey is ROFFWDDFVBZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-8-13(9(2)17(3)16-8)15-7-10-4-5-11(14)12(6-10)18(19)20/h4-6,15H,7H2,1-3H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine has a molecular weight of 339.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine is sourced from PubChem (CID 43768838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).