N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine

C13H15BrN4O2 — CID 62903195

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(NCc2ccc(Br)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H15BrN4O2/c1-9(2)17-8-11(7-16-17)15-6-10-3-4-12(14)13(5-10)18(19)20/h3-5,7-9,15H,6H2,1-2H3
InChIKeyPTLMSHZPVXVEPG-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.75
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine

N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine (PubChem CID 62903195) 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-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
PubChem CID62903195
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(NCc2ccc(Br)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H15BrN4O2/c1-9(2)17-8-11(7-16-17)15-6-10-3-4-12(14)13(5-10)18(19)20/h3-5,7-9,15H,6H2,1-2H3
InChIKeyPTLMSHZPVXVEPG-UHFFFAOYSA-N
XLogP3.75
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.75
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-[(3,4-dibromophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 115881219
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
N-[(3-chloro-4-fluorophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 81145371
N-[(3,4-dimethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62904039
1-propan-2-yl-N-[(4-propan-2-ylphenyl)methyl]pyrazol-4-amine
CID 62904044
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62902650
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768838

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine (CID 62903195) is N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(NCc2ccc(Br)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
The InChIKey is PTLMSHZPVXVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9(2)17-8-11(7-16-17)15-6-10-3-4-12(14)13(5-10)18(19)20/h3-5,7-9,15H,6H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine has a molecular weight of 339.19 g/mol, XLogP of 3.75, 5 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-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 62903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).