1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde

C11H9N3O3 — CID 139675378

IUPAC1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde
SMILESCc1ccc(-n2ncc([N+](=O)[O-])c2C=O)cc1
InChIInChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)13-11(7-15)10(6-12-13)14(16)17/h2-7H,1H3
InChIKeySEGJBQVTMRNRAP-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.90
Rot. Bonds3

About 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde

1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde (PubChem CID 139675378) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde
PubChem CID139675378
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde
SMILESCc1ccc(-n2ncc([N+](=O)[O-])c2C=O)cc1
InChIInChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)13-11(7-15)10(6-12-13)14(16)17/h2-7H,1H3
InChIKeySEGJBQVTMRNRAP-UHFFFAOYSA-N
XLogP1.90
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.90
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

5-fluoro-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 115023285
5-(2-fluorophenyl)-1-(4-methylphenyl)-4-nitropyrazole
CID 102336731
1-(4-methylphenyl)-4,6-dinitroindazole
CID 3981439
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
4-methyl-N'-(5-nitro-3-oxo-2-phenylpyridazin-4-yl)benzenesulfonohydrazide
CID 134090030
4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde
CID 139675130
5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 83892552
1-butyl-4-nitropyrazole-5-carbaldehyde
CID 139674849
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
5-chloro-4-nitro-1-phenylpyrazole
CID 105481380
5-methyl-1-(4-methylphenyl)-3-nitropyrazole
CID 46924229
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 105486843

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde (CID 139675378) is 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde is Cc1ccc(-n2ncc([N+](=O)[O-])c2C=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde?
The InChIKey is SEGJBQVTMRNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)13-11(7-15)10(6-12-13)14(16)17/h2-7H,1H3.
What are the key properties of 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde?
1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde has a molecular weight of 231.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde is sourced from PubChem (CID 139675378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).