6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one

C13H14N4O2 — CID 82483383

IUPAC6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3cc(N)nn3C)cc2NC1=O
InChIInChI=1S/C13H14N4O2/c1-7-13(18)15-9-5-8(3-4-11(9)19-7)10-6-12(14)16-17(10)2/h3-7H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyBPQZECBILZIELF-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.39
Rot. Bonds1

About 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82483383) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82483383
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3cc(N)nn3C)cc2NC1=O
InChIInChI=1S/C13H14N4O2/c1-7-13(18)15-9-5-8(3-4-11(9)19-7)10-6-12(14)16-17(10)2/h3-7H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyBPQZECBILZIELF-UHFFFAOYSA-N
XLogP1.39
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82342189
2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 117001112
2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid
CID 167979936
6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82366118
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 82354896
2-methyl-6-(1,3-thiazol-2-yl)-4H-1,4-benzoxazin-3-one
CID 116868429
6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116968053
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid
CID 82371313
2-methyl-6-(1-methyl-2-oxoimidazolidin-4-yl)-4H-1,4-benzoxazin-3-one
CID 116980876

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 82483383) is 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(-c3cc(N)nn3C)cc2NC1=O.
What is the InChIKey of 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BPQZECBILZIELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-7-13(18)15-9-5-8(3-4-11(9)19-7)10-6-12(14)16-17(10)2/h3-7H,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 258.28 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82483383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).