6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one

C13H14N4O2 — CID 61311838

IUPAC6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCn1cc(CN2C(=O)COc3ccc(N)cc32)cn1
InChIInChI=1S/C13H14N4O2/c1-16-6-9(5-15-16)7-17-11-4-10(14)2-3-12(11)19-8-13(17)18/h2-6H,7-8,14H2,1H3
InChIKeyODUQQNOXMKIWKR-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.93
Rot. Bonds2

About 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one

6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 61311838) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID61311838
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCn1cc(CN2C(=O)COc3ccc(N)cc32)cn1
InChIInChI=1S/C13H14N4O2/c1-16-6-9(5-15-16)7-17-11-4-10(14)2-3-12(11)19-8-13(17)18/h2-6H,7-8,14H2,1H3
InChIKeyODUQQNOXMKIWKR-UHFFFAOYSA-N
XLogP0.93
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one (CID 61311838) is 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one is Cn1cc(CN2C(=O)COc3ccc(N)cc32)cn1.
What is the InChIKey of 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is ODUQQNOXMKIWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16-6-9(5-15-16)7-17-11-4-10(14)2-3-12(11)19-8-13(17)18/h2-6H,7-8,14H2,1H3.
What are the key properties of 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 258.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 61311838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).