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

C12H13BrN4O2 — CID 80857201

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
SMILESCNc1cc(-n2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN4O2/c1-7-12(13)8(2)16(15-7)10-4-9(14-3)5-11(6-10)17(18)19/h4-6,14H,1-3H3
InChIKeySJHUYOQAUKVVMG-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.20
Rot. Bonds3

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline (PubChem CID 80857201) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
PubChem CID80857201
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
SMILESCNc1cc(-n2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN4O2/c1-7-12(13)8(2)16(15-7)10-4-9(14-3)5-11(6-10)17(18)19/h4-6,14H,1-3H3
InChIKeySJHUYOQAUKVVMG-UHFFFAOYSA-N
XLogP3.20
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.20
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

3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857177
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
3-imidazol-1-yl-N-methyl-5-nitroaniline
CID 80853139
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
CID 80749088
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
[3-(3,5-dimethylpyrazol-1-yl)-5-nitrophenyl]hydrazine
CID 80900658
4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 66081126

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline (CID 80857201) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline is CNc1cc(-n2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
The InChIKey is SJHUYOQAUKVVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7-12(13)8(2)16(15-7)10-4-9(14-3)5-11(6-10)17(18)19/h4-6,14H,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline has a molecular weight of 325.17 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80857201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).