3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde

C21H16N2O2 — CID 976921

IUPAC3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc2cc(-c3nn(-c4ccccc4)cc3C=O)ccc2c1
InChIInChI=1S/C21H16N2O2/c1-25-20-10-9-15-11-17(8-7-16(15)12-20)21-18(14-24)13-23(22-21)19-5-3-2-4-6-19/h2-14H,1H3
InChIKeyXXLBQGOQLUOIBS-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.51
Rot. Bonds4

About 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde

3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 976921) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID976921
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc2cc(-c3nn(-c4ccccc4)cc3C=O)ccc2c1
InChIInChI=1S/C21H16N2O2/c1-25-20-10-9-15-11-17(8-7-16(15)12-20)21-18(14-24)13-23(22-21)19-5-3-2-4-6-19/h2-14H,1H3
InChIKeyXXLBQGOQLUOIBS-UHFFFAOYSA-N
XLogP4.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde (CID 976921) is 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde is COc1ccc2cc(-c3nn(-c4ccccc4)cc3C=O)ccc2c1.
What is the InChIKey of 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is XXLBQGOQLUOIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-25-20-10-9-15-11-17(8-7-16(15)12-20)21-18(14-24)13-23(22-21)19-5-3-2-4-6-19/h2-14H,1H3.
What are the key properties of 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 976921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).