4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde

C12H11N3O4 — CID 673668

IUPAC4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O4/c1-19-12-3-2-9(8-16)4-10(12)6-14-7-11(5-13-14)15(17)18/h2-5,7-8H,6H2,1H3
InChIKeyXMSJDGSKTKNJLS-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.66
Rot. Bonds5

About 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde

4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde (PubChem CID 673668) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde
PubChem CID673668
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O4/c1-19-12-3-2-9(8-16)4-10(12)6-14-7-11(5-13-14)15(17)18/h2-5,7-8H,6H2,1H3
InChIKeyXMSJDGSKTKNJLS-UHFFFAOYSA-N
XLogP1.66
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde (CID 673668) is 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde?
The InChIKey is XMSJDGSKTKNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12-3-2-9(8-16)4-10(12)6-14-7-11(5-13-14)15(17)18/h2-5,7-8H,6H2,1H3.
What are the key properties of 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde?
4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde has a molecular weight of 261.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 673668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).