(4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H21FN6O — CID 77294878

IUPAC(4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCn2c(nnc2C2CC(c3ccccc3)NN2)C1
InChIInChI=1S/C21H21FN6O/c22-16-8-6-15(7-9-16)21(29)27-10-11-28-19(13-27)25-26-20(28)18-12-17(23-24-18)14-4-2-1-3-5-14/h1-9,17-18,23-24H,10-13H2
InChIKeyOTAODFQHNIRFPJ-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.35
Rot. Bonds3

About (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 77294878) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID77294878
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name(4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCn2c(nnc2C2CC(c3ccccc3)NN2)C1
InChIInChI=1S/C21H21FN6O/c22-16-8-6-15(7-9-16)21(29)27-10-11-28-19(13-27)25-26-20(28)18-12-17(23-24-18)14-4-2-1-3-5-14/h1-9,17-18,23-24H,10-13H2
InChIKeyOTAODFQHNIRFPJ-UHFFFAOYSA-N
XLogP2.35
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 77294878) is (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc(F)cc1)N1CCn2c(nnc2C2CC(c3ccccc3)NN2)C1.
What is the InChIKey of (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is OTAODFQHNIRFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-16-8-6-15(7-9-16)21(29)27-10-11-28-19(13-27)25-26-20(28)18-12-17(23-24-18)14-4-2-1-3-5-14/h1-9,17-18,23-24H,10-13H2.
What are the key properties of (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 392.44 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-(5-phenylpyrazolidin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 77294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).