2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal

C20H20FN5O3 — CID 174496575

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal
SMILESO=CC(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN5O3/c21-16-1-3-17(4-2-16)23-7-9-24(10-8-23)19(14-27)13-25-20-6-5-18(26(28)29)11-15(20)12-22-25/h1-6,11-12,14,19H,7-10,13H2
InChIKeyYWYZTUROYZTIAR-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.47
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal

2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal (PubChem CID 174496575) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal
PubChem CID174496575
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal
SMILESO=CC(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN5O3/c21-16-1-3-17(4-2-16)23-7-9-24(10-8-23)19(14-27)13-25-20-6-5-18(26(28)29)11-15(20)12-22-25/h1-6,11-12,14,19H,7-10,13H2
InChIKeyYWYZTUROYZTIAR-UHFFFAOYSA-N
XLogP2.47
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal (CID 174496575) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal is O=CC(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal?
The InChIKey is YWYZTUROYZTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-16-1-3-17(4-2-16)23-7-9-24(10-8-23)19(14-27)13-25-20-6-5-18(26(28)29)11-15(20)12-22-25/h1-6,11-12,14,19H,7-10,13H2.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal?
2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal has a molecular weight of 397.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(5-nitroindazol-1-yl)propanal is sourced from PubChem (CID 174496575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).