methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate

C21H16FN5O4 — CID 42100084

IUPACmethyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1
InChIInChI=1S/C21H16FN5O4/c1-31-21(30)14-4-8-16(9-5-14)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-2-6-15(22)7-3-13/h2-10,12H,11H2,1H3,(H,24,28)
InChIKeyXMRFNBHGEVVRJZ-UHFFFAOYSA-N
MW421.39 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate (PubChem CID 42100084) has the molecular formula C21H16FN5O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
PubChem CID42100084
Molecular FormulaC21H16FN5O4
Molecular Weight421.39 g/mol
Exact Mass421.12
IUPAC Namemethyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1
InChIInChI=1S/C21H16FN5O4/c1-31-21(30)14-4-8-16(9-5-14)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-2-6-15(22)7-3-13/h2-10,12H,11H2,1H3,(H,24,28)
InChIKeyXMRFNBHGEVVRJZ-UHFFFAOYSA-N
XLogP2.12
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate (CID 42100084) is methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The InChIKey is XMRFNBHGEVVRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4/c1-31-21(30)14-4-8-16(9-5-14)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-2-6-15(22)7-3-13/h2-10,12H,11H2,1H3,(H,24,28).
What are the key properties of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate has a molecular weight of 421.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 42100084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).