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

C19H18FN5O3 — CID 87649833

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde
SMILESO=CC(N1CCN(c2ccc(F)cc2)CC1)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H18FN5O3/c20-15-1-3-16(4-2-15)22-7-9-23(10-8-22)19(13-26)24-18-6-5-17(25(27)28)11-14(18)12-21-24/h1-6,11-13,19H,7-10H2
InChIKeyUEVOAWPWBJTJAD-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.60
Rot. Bonds5

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

2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde (PubChem CID 87649833) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde
PubChem CID87649833
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde
SMILESO=CC(N1CCN(c2ccc(F)cc2)CC1)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H18FN5O3/c20-15-1-3-16(4-2-15)22-7-9-23(10-8-22)19(13-26)24-18-6-5-17(25(27)28)11-14(18)12-21-24/h1-6,11-13,19H,7-10H2
InChIKeyUEVOAWPWBJTJAD-UHFFFAOYSA-N
XLogP2.60
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.60
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]-2-(5-nitroindazol-1-yl)acetaldehyde?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde (CID 87649833) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde is O=CC(N1CCN(c2ccc(F)cc2)CC1)n1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde?
The InChIKey is UEVOAWPWBJTJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-15-1-3-16(4-2-15)22-7-9-23(10-8-22)19(13-26)24-18-6-5-17(25(27)28)11-14(18)12-21-24/h1-6,11-13,19H,7-10H2.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde?
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)acetaldehyde has a molecular weight of 383.38 g/mol, XLogP of 2.60, 5 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]-2-(5-nitroindazol-1-yl)acetaldehyde is sourced from PubChem (CID 87649833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).