2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde

C20H20N4O2 — CID 166697065

IUPAC2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
SMILESC=CCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC=O)c12
InChIInChI=1S/C20H20N4O2/c1-4-5-6-15-9-16(17-11-21-14(3)22-12-17)10-18-19(13(2)26)23-24(7-8-25)20(15)18/h4,8-12H,1,5-7H2,2-3H3
InChIKeyRKQQBIXTFACSLI-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.32
Rot. Bonds7

About 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde

2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde (PubChem CID 166697065) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
PubChem CID166697065
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
SMILESC=CCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC=O)c12
InChIInChI=1S/C20H20N4O2/c1-4-5-6-15-9-16(17-11-21-14(3)22-12-17)10-18-19(13(2)26)23-24(7-8-25)20(15)18/h4,8-12H,1,5-7H2,2-3H3
InChIKeyRKQQBIXTFACSLI-UHFFFAOYSA-N
XLogP3.32
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
The IUPAC name of 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde (CID 166697065) is 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde is C=CCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC=O)c12.
What is the InChIKey of 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
The InChIKey is RKQQBIXTFACSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-5-6-15-9-16(17-11-21-14(3)22-12-17)10-18-19(13(2)26)23-24(7-8-25)20(15)18/h4,8-12H,1,5-7H2,2-3H3.
What are the key properties of 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde has a molecular weight of 348.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde is sourced from PubChem (CID 166697065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).