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

C19H18FN5O3 — CID 21071010

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN5O3/c20-15-1-3-16(4-2-15)22-7-9-23(10-8-22)19(26)13-24-18-6-5-17(25(27)28)11-14(18)12-21-24/h1-6,11-12H,7-10,13H2
InChIKeyBDJLGLVEQWFFSR-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.43
Rot. Bonds4

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

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone (PubChem CID 21071010) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone
PubChem CID21071010
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN5O3/c20-15-1-3-16(4-2-15)22-7-9-23(10-8-22)19(26)13-24-18-6-5-17(25(27)28)11-14(18)12-21-24/h1-6,11-12H,7-10,13H2
InChIKeyBDJLGLVEQWFFSR-UHFFFAOYSA-N
XLogP2.43
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone (CID 21071010) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone?
The InChIKey is BDJLGLVEQWFFSR-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(26)13-24-18-6-5-17(25(27)28)11-14(18)12-21-24/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone has a molecular weight of 383.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-nitroindazol-1-yl)ethanone is sourced from PubChem (CID 21071010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).