[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

C13H15BrN4O2 — CID 114382281

IUPAC[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2ccc(Br)cc2[N+](=O)[O-])c(C)c1CN
InChIInChI=1S/C13H15BrN4O2/c1-8-12(6-15)9(2)17(16-8)7-10-3-4-11(14)5-13(10)18(19)20/h3-5H,6-7,15H2,1-2H3
InChIKeyAQJQDXXBURPDKP-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.68
Rot. Bonds4

About [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 114382281) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID114382281
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2ccc(Br)cc2[N+](=O)[O-])c(C)c1CN
InChIInChI=1S/C13H15BrN4O2/c1-8-12(6-15)9(2)17(16-8)7-10-3-4-11(14)5-13(10)18(19)20/h3-5H,6-7,15H2,1-2H3
InChIKeyAQJQDXXBURPDKP-UHFFFAOYSA-N
XLogP2.68
TPSA86.98 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 ≤ 52.68
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

[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
CID 114692795
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 107350414
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 114382210
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582874

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (CID 114382281) is [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is Cc1nn(Cc2ccc(Br)cc2[N+](=O)[O-])c(C)c1CN.
What is the InChIKey of [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is AQJQDXXBURPDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-8-12(6-15)9(2)17(16-8)7-10-3-4-11(14)5-13(10)18(19)20/h3-5H,6-7,15H2,1-2H3.
What are the key properties of [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 339.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 114382281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).