4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde

C11H9N3O3 — CID 139674879

IUPAC4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C=O
InChIInChI=1S/C11H9N3O3/c1-8-6-13(12-11(8)7-15)9-2-4-10(5-3-9)14(16)17/h2-7H,1H3
InChIKeyLPUCCKPDTBSZFD-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.90
Rot. Bonds3

About 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde

4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde (PubChem CID 139674879) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
PubChem CID139674879
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C=O
InChIInChI=1S/C11H9N3O3/c1-8-6-13(12-11(8)7-15)9-2-4-10(5-3-9)14(16)17/h2-7H,1H3
InChIKeyLPUCCKPDTBSZFD-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde?
The IUPAC name of 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde (CID 139674879) is 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde is Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C=O.
What is the InChIKey of 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde?
The InChIKey is LPUCCKPDTBSZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-6-13(12-11(8)7-15)9-2-4-10(5-3-9)14(16)17/h2-7H,1H3.
What are the key properties of 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde?
4-methyl-1-(4-nitrophenyl)pyrazole-3-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 4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 139674879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).