3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde

C20H16N4O — CID 175684488

IUPAC3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESCc1c(-c2nn(-c3ccccc3)cc2C=O)cnn1-c1ccccc1
InChIInChI=1S/C20H16N4O/c1-15-19(12-21-24(15)18-10-6-3-7-11-18)20-16(14-25)13-23(22-20)17-8-4-2-5-9-17/h2-14H,1H3
InChIKeyBSYZESGTIKGTIY-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.85
Rot. Bonds4

About 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde

3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 175684488) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID175684488
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESCc1c(-c2nn(-c3ccccc3)cc2C=O)cnn1-c1ccccc1
InChIInChI=1S/C20H16N4O/c1-15-19(12-21-24(15)18-10-6-3-7-11-18)20-16(14-25)13-23(22-20)17-8-4-2-5-9-17/h2-14H,1H3
InChIKeyBSYZESGTIKGTIY-UHFFFAOYSA-N
XLogP3.85
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde (CID 175684488) is 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde is Cc1c(-c2nn(-c3ccccc3)cc2C=O)cnn1-c1ccccc1.
What is the InChIKey of 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is BSYZESGTIKGTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-15-19(12-21-24(15)18-10-6-3-7-11-18)20-16(14-25)13-23(22-20)17-8-4-2-5-9-17/h2-14H,1H3.
What are the key properties of 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 328.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1-phenylpyrazol-4-yl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 175684488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).