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

C17H14N2O2 — CID 792340

IUPAC3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/C17H14N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyKGEVSOCXYXEMSM-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.36
Rot. Bonds4

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

3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 792340) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID792340
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/C17H14N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyKGEVSOCXYXEMSM-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.36
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-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 792340) 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.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is KGEVSOCXYXEMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-12H,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 278.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 792340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).