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

C18H14N2O2 — CID 152594279

IUPAC3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCC(=O)c1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/C18H14N2O2/c1-13(22)14-7-9-15(10-8-14)18-16(12-21)11-20(19-18)17-5-3-2-4-6-17/h2-12H,1H3
InChIKeyYWCYQEKDFVBVNG-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.55
Rot. Bonds4

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

3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 152594279) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID152594279
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCC(=O)c1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/C18H14N2O2/c1-13(22)14-7-9-15(10-8-14)18-16(12-21)11-20(19-18)17-5-3-2-4-6-17/h2-12H,1H3
InChIKeyYWCYQEKDFVBVNG-UHFFFAOYSA-N
XLogP3.55
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
3-(4-azidophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 4060798
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
3-(1,3-diphenylpyrazol-4-yl)prop-2-enal
CID 169460172
1-phenyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 2316430
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 152594279) is 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde is CC(=O)c1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is YWCYQEKDFVBVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-13(22)14-7-9-15(10-8-14)18-16(12-21)11-20(19-18)17-5-3-2-4-6-17/h2-12H,1H3.
What are the key properties of 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 290.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 152594279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).