1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione

C18H16FN5O3 — CID 506360

IUPAC1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccn[nH]2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C18H16FN5O3/c19-12-2-1-3-13-15(12)11(10-20-13)16(25)18(27)24-8-6-23(7-9-24)17(26)14-4-5-21-22-14/h1-5,10,20H,6-9H2,(H,21,22)
InChIKeyJJOHWLBKNAWWLV-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.20
Rot. Bonds3

About 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 506360) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID506360
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccn[nH]2)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C18H16FN5O3/c19-12-2-1-3-13-15(12)11(10-20-13)16(25)18(27)24-8-6-23(7-9-24)17(26)14-4-5-21-22-14/h1-5,10,20H,6-9H2,(H,21,22)
InChIKeyJJOHWLBKNAWWLV-UHFFFAOYSA-N
XLogP1.20
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 506360) is 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccn[nH]2)CC1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is JJOHWLBKNAWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c19-12-2-1-3-13-15(12)11(10-20-13)16(25)18(27)24-8-6-23(7-9-24)17(26)14-4-5-21-22-14/h1-5,10,20H,6-9H2,(H,21,22).
What are the key properties of 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 369.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 506360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).