2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline

C11H11BrN4O2 — CID 55080397

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2N)c(C)c1Br
InChIInChI=1S/C11H11BrN4O2/c1-6-11(12)7(2)15(14-6)10-4-3-8(16(17)18)5-9(10)13/h3-5H,13H2,1-2H3
InChIKeyKSMAKGCZNWAUEC-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.74
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline (PubChem CID 55080397) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
PubChem CID55080397
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2N)c(C)c1Br
InChIInChI=1S/C11H11BrN4O2/c1-6-11(12)7(2)15(14-6)10-4-3-8(16(17)18)5-9(10)13/h3-5H,13H2,1-2H3
InChIKeyKSMAKGCZNWAUEC-UHFFFAOYSA-N
XLogP2.74
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline
CID 66080354
4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 66081126
4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 82900100
4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 82903767
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
CID 83004087
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline (CID 55080397) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline is Cc1nn(-c2ccc([N+](=O)[O-])cc2N)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline?
The InChIKey is KSMAKGCZNWAUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-6-11(12)7(2)15(14-6)10-4-3-8(16(17)18)5-9(10)13/h3-5H,13H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline has a molecular weight of 311.14 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline is sourced from PubChem (CID 55080397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).