N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

C20H14FN5O4 — CID 42100094

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESO=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN5O4/c21-13-3-1-12(2-4-13)15-8-16-20(28)25(22-10-26(16)24-15)9-19(27)23-14-5-6-17-18(7-14)30-11-29-17/h1-8,10H,9,11H2,(H,23,27)
InChIKeyYYKZQJOPZMOZPH-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.06
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 42100094) has the molecular formula C20H14FN5O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID42100094
Molecular FormulaC20H14FN5O4
Molecular Weight407.36 g/mol
Exact Mass407.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESO=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN5O4/c21-13-3-1-12(2-4-13)15-8-16-20(28)25(22-10-26(16)24-15)9-19(27)23-14-5-6-17-18(7-14)30-11-29-17/h1-8,10H,9,11H2,(H,23,27)
InChIKeyYYKZQJOPZMOZPH-UHFFFAOYSA-N
XLogP2.06
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 42100094) is N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is YYKZQJOPZMOZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4/c21-13-3-1-12(2-4-13)15-8-16-20(28)25(22-10-26(16)24-15)9-19(27)23-14-5-6-17-18(7-14)30-11-29-17/h1-8,10H,9,11H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 407.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 42100094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).