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

C21H16ClN5O4 — CID 42100106

IUPACmethyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C21H16ClN5O4/c1-31-21(30)15-4-2-3-5-16(15)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3,(H,24,28)
InChIKeyQSGDXQQOZSAGLW-UHFFFAOYSA-N
MW437.84 g/mol
LogP2.64
Rot. Bonds5

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

methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate (PubChem CID 42100106) has the molecular formula C21H16ClN5O4 and a molecular weight of 437.84 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
PubChem CID42100106
Molecular FormulaC21H16ClN5O4
Molecular Weight437.84 g/mol
Exact Mass437.09
IUPAC Namemethyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C21H16ClN5O4/c1-31-21(30)15-4-2-3-5-16(15)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3,(H,24,28)
InChIKeyQSGDXQQOZSAGLW-UHFFFAOYSA-N
XLogP2.64
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate (CID 42100106) is methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Cl)cc3)cc2c1=O.
What is the InChIKey of methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The InChIKey is QSGDXQQOZSAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4/c1-31-21(30)15-4-2-3-5-16(15)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3,(H,24,28).
What are the key properties of methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate has a molecular weight of 437.84 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 42100106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).