2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde

C12H11N3O3 — CID 43122053

IUPAC2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C=O)n1
InChIInChI=1S/C12H11N3O3/c1-8-5-9(2)14(13-8)12-4-3-11(15(17)18)6-10(12)7-16/h3-7H,1-2H3
InChIKeyZLOVDKMNHKBZRU-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.21
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde

2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde (PubChem CID 43122053) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
PubChem CID43122053
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C=O)n1
InChIInChI=1S/C12H11N3O3/c1-8-5-9(2)14(13-8)12-4-3-11(15(17)18)6-10(12)7-16/h3-7H,1-2H3
InChIKeyZLOVDKMNHKBZRU-UHFFFAOYSA-N
XLogP2.21
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
1-(2-chloro-4-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942628
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
CID 7027167
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 63810217
5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
CID 15439117
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
1-(2-formyl-4-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782674
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55817771
2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
CID 54909354

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde (CID 43122053) is 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde is Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C=O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde?
The InChIKey is ZLOVDKMNHKBZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-5-9(2)14(13-8)12-4-3-11(15(17)18)6-10(12)7-16/h3-7H,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde?
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde has a molecular weight of 245.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 43122053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).