3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

C68H56N8O8 — CID 139082292

IUPAC3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/4C17H14N2O2/c4*1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h4*2-12H,1H3
InChIKeyZIGCHYFRHAFPIP-UHFFFAOYSA-N
MW1113.24 g/mol
LogP13.44
Rot. Bonds16

About 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 139082292) has the molecular formula C68H56N8O8 and a molecular weight of 1113.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID139082292
Molecular FormulaC68H56N8O8
Molecular Weight1113.24 g/mol
Exact Mass1112.42
IUPAC Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/4C17H14N2O2/c4*1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h4*2-12H,1H3
InChIKeyZIGCHYFRHAFPIP-UHFFFAOYSA-N
XLogP13.44
TPSA176.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.24
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 139082292) is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is ZIGCHYFRHAFPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H14N2O2/c4*1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h4*2-12H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 1113.24 g/mol, XLogP of 13.44, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 139082292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).