2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde

C15H17FN2O2 — CID 134589210

IUPAC2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde
SMILESCC1(CC=O)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17FN2O2/c1-15(6-8-19)10-17-7-5-13(18(17)14(15)20)11-3-2-4-12(16)9-11/h2-4,8-9,13H,5-7,10H2,1H3
InChIKeyLWBPTSLKXDZFPK-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.92
Rot. Bonds3

About 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde

2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde (PubChem CID 134589210) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde
PubChem CID134589210
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde
SMILESCC1(CC=O)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17FN2O2/c1-15(6-8-19)10-17-7-5-13(18(17)14(15)20)11-3-2-4-12(16)9-11/h2-4,8-9,13H,5-7,10H2,1H3
InChIKeyLWBPTSLKXDZFPK-UHFFFAOYSA-N
XLogP1.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde?
The IUPAC name of 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde (CID 134589210) is 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde?
The canonical SMILES for 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde is CC1(CC=O)CN2CCC(c3cccc(F)c3)N2C1=O.
What is the InChIKey of 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde?
The InChIKey is LWBPTSLKXDZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(6-8-19)10-17-7-5-13(18(17)14(15)20)11-3-2-4-12(16)9-11/h2-4,8-9,13H,5-7,10H2,1H3.
What are the key properties of 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde?
2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde has a molecular weight of 276.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde is sourced from PubChem (CID 134589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).