methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate

C15H14N6O3 — CID 95748937

IUPACmethyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nnc3ccccc3n2)c(C)nn1C
InChIInChI=1S/C15H14N6O3/c1-8-11(12(15(23)24-3)21(2)20-8)17-14(22)13-16-9-6-4-5-7-10(9)18-19-13/h4-7H,1-3H3,(H,17,22)
InChIKeyQTJABDJVQMURIF-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.11
Rot. Bonds3

About methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate

methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95748937) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95748937
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Namemethyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nnc3ccccc3n2)c(C)nn1C
InChIInChI=1S/C15H14N6O3/c1-8-11(12(15(23)24-3)21(2)20-8)17-14(22)13-16-9-6-4-5-7-10(9)18-19-13/h4-7H,1-3H3,(H,17,22)
InChIKeyQTJABDJVQMURIF-UHFFFAOYSA-N
XLogP1.11
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate (CID 95748937) is methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2nnc3ccccc3n2)c(C)nn1C.
What is the InChIKey of methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is QTJABDJVQMURIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-8-11(12(15(23)24-3)21(2)20-8)17-14(22)13-16-9-6-4-5-7-10(9)18-19-13/h4-7H,1-3H3,(H,17,22).
What are the key properties of methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95748937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).