methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate

C14H12N4O3 — CID 136501881

IUPACmethyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3nc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N4O3/c1-8-7-11-13(19)15-12(17-18(11)16-8)9-3-5-10(6-4-9)14(20)21-2/h3-7H,1-2H3,(H,15,17,19)
InChIKeyPKGNAKZPLPGHKW-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.18
Rot. Bonds2

About methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate

methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate (PubChem CID 136501881) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate
PubChem CID136501881
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3nc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N4O3/c1-8-7-11-13(19)15-12(17-18(11)16-8)9-3-5-10(6-4-9)14(20)21-2/h3-7H,1-2H3,(H,15,17,19)
InChIKeyPKGNAKZPLPGHKW-UHFFFAOYSA-N
XLogP1.18
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate (CID 136501881) is methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate is COC(=O)c1ccc(-c2nn3nc(C)cc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate?
The InChIKey is PKGNAKZPLPGHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-7-11-13(19)15-12(17-18(11)16-8)9-3-5-10(6-4-9)14(20)21-2/h3-7H,1-2H3,(H,15,17,19).
What are the key properties of methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate?
methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate has a molecular weight of 284.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate is sourced from PubChem (CID 136501881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).