6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one

C14H16N4O2 — CID 115761931

IUPAC6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCn1nccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16N4O2/c1-2-18-11(5-6-16-18)8-15-10-3-4-13-12(7-10)17-14(19)9-20-13/h3-7,15H,2,8-9H2,1H3,(H,17,19)
InChIKeyBMFBQAPHHGTQJW-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.85
Rot. Bonds4

About 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 115761931) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID115761931
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCn1nccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16N4O2/c1-2-18-11(5-6-16-18)8-15-10-3-4-13-12(7-10)17-14(19)9-20-13/h3-7,15H,2,8-9H2,1H3,(H,17,19)
InChIKeyBMFBQAPHHGTQJW-UHFFFAOYSA-N
XLogP1.85
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.85
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-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114554836
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 115761931) is 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one is CCn1nccc1CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is BMFBQAPHHGTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-18-11(5-6-16-18)8-15-10-3-4-13-12(7-10)17-14(19)9-20-13/h3-7,15H,2,8-9H2,1H3,(H,17,19).
What are the key properties of 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 272.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115761931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).