methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

C17H19N3O4 — CID 72926218

IUPACmethyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccccc2N(Cc2cnn(C)c2C)C1=O
InChIInChI=1S/C17H19N3O4/c1-11-12(9-18-19(11)2)10-20-13-6-4-5-7-14(13)24-15(17(20)22)8-16(21)23-3/h4-7,9,15H,8,10H2,1-3H3
InChIKeyQKOOMBCZDFDMDE-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.59
Rot. Bonds4

About methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 72926218) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID72926218
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccccc2N(Cc2cnn(C)c2C)C1=O
InChIInChI=1S/C17H19N3O4/c1-11-12(9-18-19(11)2)10-20-13-6-4-5-7-14(13)24-15(17(20)22)8-16(21)23-3/h4-7,9,15H,8,10H2,1-3H3
InChIKeyQKOOMBCZDFDMDE-UHFFFAOYSA-N
XLogP1.59
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
CID 97190408
methyl 2-[(2R)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 95047531
methyl 2-[(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97199001
methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
CID 97190564
methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
CID 97202751
methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97279296
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044298
methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044547
methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 67637861
ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 72926218) is methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is COC(=O)CC1Oc2ccccc2N(Cc2cnn(C)c2C)C1=O.
What is the InChIKey of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is QKOOMBCZDFDMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-12(9-18-19(11)2)10-20-13-6-4-5-7-14(13)24-15(17(20)22)8-16(21)23-3/h4-7,9,15H,8,10H2,1-3H3.
What are the key properties of methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 329.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 72926218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).