2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

C24H23FN6O3 — CID 46857566

IUPAC2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3ncn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)cc1
InChIInChI=1S/C24H23FN6O3/c1-34-20-8-6-19(7-9-20)28-10-12-29(13-11-28)23(32)15-30-24(33)22-14-21(27-31(22)16-26-30)17-2-4-18(25)5-3-17/h2-9,14,16H,10-13,15H2,1H3
InChIKeyLJJNMYLGNHXWJD-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.05
Rot. Bonds5

About 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 46857566) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID46857566
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3ncn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)cc1
InChIInChI=1S/C24H23FN6O3/c1-34-20-8-6-19(7-9-20)28-10-12-29(13-11-28)23(32)15-30-24(33)22-14-21(27-31(22)16-26-30)17-2-4-18(25)5-3-17/h2-9,14,16H,10-13,15H2,1H3
InChIKeyLJJNMYLGNHXWJD-UHFFFAOYSA-N
XLogP2.05
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 22513124
2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50926120
2-(4-methoxyphenyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 22513119
2-(4-ethylphenyl)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50926116
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685069
5-(2-oxo-2-pyrrolidin-1-ylethyl)-2-phenylpyrazolo[1,5-d][1,2,4]triazin-4-one
CID 20953456
2-(4-ethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 20953542
6-(4-chlorophenyl)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52898063
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7257545
2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 121050347
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-pyridin-4-ylpyridazin-3-one
CID 121052740
5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-d][1,2,4]triazin-4-one
CID 20953453

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 46857566) is 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1ccc(N2CCN(C(=O)Cn3ncn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is LJJNMYLGNHXWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-34-20-8-6-19(7-9-20)28-10-12-29(13-11-28)23(32)15-30-24(33)22-14-21(27-31(22)16-26-30)17-2-4-18(25)5-3-17/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 462.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 46857566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).