6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one

C13H14N4O2 — CID 28651694

IUPAC6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1cc(CNc2ccc3c(c2)NC(=O)CO3)cn1
InChIInChI=1S/C13H14N4O2/c1-17-7-9(6-15-17)5-14-10-2-3-12-11(4-10)16-13(18)8-19-12/h2-4,6-7,14H,5,8H2,1H3,(H,16,18)
InChIKeyRDXBGUVKFOXVNL-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.36
Rot. Bonds3

About 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 28651694) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID28651694
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1cc(CNc2ccc3c(c2)NC(=O)CO3)cn1
InChIInChI=1S/C13H14N4O2/c1-17-7-9(6-15-17)5-14-10-2-3-12-11(4-10)16-13(18)8-19-12/h2-4,6-7,14H,5,8H2,1H3,(H,16,18)
InChIKeyRDXBGUVKFOXVNL-UHFFFAOYSA-N
XLogP1.36
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114554836
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893267
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 28651694) is 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one is Cn1cc(CNc2ccc3c(c2)NC(=O)CO3)cn1.
What is the InChIKey of 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is RDXBGUVKFOXVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-17-7-9(6-15-17)5-14-10-2-3-12-11(4-10)16-13(18)8-19-12/h2-4,6-7,14H,5,8H2,1H3,(H,16,18).
What are the key properties of 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 258.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28651694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).