5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde

C21H23FN4O — CID 87727642

IUPAC5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde
SMILESCC1CN(c2ccc3n[nH]c(C=O)c3c2)CCN1CCc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O/c1-15-13-26(18-6-7-20-19(12-18)21(14-27)24-23-20)11-10-25(15)9-8-16-2-4-17(22)5-3-16/h2-7,12,14-15H,8-11,13H2,1H3,(H,23,24)
InChIKeyLEUCFMVONVGGKP-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.27
Rot. Bonds5

About 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde

5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde (PubChem CID 87727642) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde
PubChem CID87727642
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde
SMILESCC1CN(c2ccc3n[nH]c(C=O)c3c2)CCN1CCc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O/c1-15-13-26(18-6-7-20-19(12-18)21(14-27)24-23-20)11-10-25(15)9-8-16-2-4-17(22)5-3-16/h2-7,12,14-15H,8-11,13H2,1H3,(H,23,24)
InChIKeyLEUCFMVONVGGKP-UHFFFAOYSA-N
XLogP3.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.27
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-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde?
The IUPAC name of 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde (CID 87727642) is 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde.
What is the SMILES notation for 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde?
The canonical SMILES for 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde is CC1CN(c2ccc3n[nH]c(C=O)c3c2)CCN1CCc1ccc(F)cc1.
What is the InChIKey of 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde?
The InChIKey is LEUCFMVONVGGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-15-13-26(18-6-7-20-19(12-18)21(14-27)24-23-20)11-10-25(15)9-8-16-2-4-17(22)5-3-16/h2-7,12,14-15H,8-11,13H2,1H3,(H,23,24).
What are the key properties of 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde?
5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde has a molecular weight of 366.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-2H-indazole-3-carbaldehyde is sourced from PubChem (CID 87727642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).