2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid

C16H16N4O4 — CID 82554585

IUPAC2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid
SMILESCOc1ccc(Cc2nnc3c(CC(=O)O)c(C)[nH]n3c2=O)cc1
InChIInChI=1S/C16H16N4O4/c1-9-12(8-14(21)22)15-18-17-13(16(23)20(15)19-9)7-10-3-5-11(24-2)6-4-10/h3-6,19H,7-8H2,1-2H3,(H,21,22)
InChIKeyPSIWCSZOTUFLFY-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.95
Rot. Bonds5

About 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid

2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid (PubChem CID 82554585) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid
PubChem CID82554585
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid
SMILESCOc1ccc(Cc2nnc3c(CC(=O)O)c(C)[nH]n3c2=O)cc1
InChIInChI=1S/C16H16N4O4/c1-9-12(8-14(21)22)15-18-17-13(16(23)20(15)19-9)7-10-3-5-11(24-2)6-4-10/h3-6,19H,7-8H2,1-2H3,(H,21,22)
InChIKeyPSIWCSZOTUFLFY-UHFFFAOYSA-N
XLogP0.95
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzyl-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl)acetic acid
CID 82554586
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide
CID 23607405
3-(azepan-1-yl)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779789
2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid
CID 57115089
6-ethyl-2-[(4-methoxyphenyl)methyl]-5-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1370222
3-[(4-ethoxyphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554724
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273286
6-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 17027570
2-[5-[(4-methoxyphenyl)methyl]tetrazol-2-yl]acetic acid
CID 746025

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid (CID 82554585) is 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid is COc1ccc(Cc2nnc3c(CC(=O)O)c(C)[nH]n3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid?
The InChIKey is PSIWCSZOTUFLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-9-12(8-14(21)22)15-18-17-13(16(23)20(15)19-9)7-10-3-5-11(24-2)6-4-10/h3-6,19H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid?
2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid has a molecular weight of 328.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazin-8-yl]acetic acid is sourced from PubChem (CID 82554585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).