5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde

C13H15N3O — CID 89296931

IUPAC5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde
SMILESCNCCc1c(C=O)cnn1-c1ccccc1
InChIInChI=1S/C13H15N3O/c1-14-8-7-13-11(10-17)9-15-16(13)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3
InChIKeyFVCJQWJXWXUDPJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.45
Rot. Bonds5

About 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde

5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 89296931) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde
PubChem CID89296931
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde
SMILESCNCCc1c(C=O)cnn1-c1ccccc1
InChIInChI=1S/C13H15N3O/c1-14-8-7-13-11(10-17)9-15-16(13)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3
InChIKeyFVCJQWJXWXUDPJ-UHFFFAOYSA-N
XLogP1.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde (CID 89296931) is 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde is CNCCc1c(C=O)cnn1-c1ccccc1.
What is the InChIKey of 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is FVCJQWJXWXUDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-14-8-7-13-11(10-17)9-15-16(13)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3.
What are the key properties of 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde?
5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 89296931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).