6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one

C12H11N3O3 — CID 114992868

IUPAC6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3ccn[nH]3)cc2N1
InChIInChI=1S/C12H11N3O3/c16-11-6-18-10-2-1-7(5-9(10)14-11)12(17)8-3-4-13-15-8/h1-5,12,17H,6H2,(H,13,15)(H,14,16)
InChIKeyYINTXYLQFKPPIJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.82
Rot. Bonds2

About 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one

6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 114992868) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID114992868
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3ccn[nH]3)cc2N1
InChIInChI=1S/C12H11N3O3/c16-11-6-18-10-2-1-7(5-9(10)14-11)12(17)8-3-4-13-15-8/h1-5,12,17H,6H2,(H,13,15)(H,14,16)
InChIKeyYINTXYLQFKPPIJ-UHFFFAOYSA-N
XLogP0.82
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 107964195
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[(5-ethylfuran-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 79096366
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 63797489
6-[hydroxy-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082603
6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 80537711
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 114992868) is 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)c3ccn[nH]3)cc2N1.
What is the InChIKey of 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YINTXYLQFKPPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-11-6-18-10-2-1-7(5-9(10)14-11)12(17)8-3-4-13-15-8/h1-5,12,17H,6H2,(H,13,15)(H,14,16).
What are the key properties of 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 245.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114992868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).