[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C22H20ClN3O4 — CID 18287550

IUPAC[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C22H20ClN3O4/c1-14-20(21(23)25(2)24-14)22(28)30-13-19(27)26-16-10-6-7-11-18(16)29-12-17(26)15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3
InChIKeyQAEVVVXHOTVRAA-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.71
Rot. Bonds4

About [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 18287550) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID18287550
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C22H20ClN3O4/c1-14-20(21(23)25(2)24-14)22(28)30-13-19(27)26-16-10-6-7-11-18(16)29-12-17(26)15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3
InChIKeyQAEVVVXHOTVRAA-UHFFFAOYSA-N
XLogP3.71
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] furan-2-carboxylate
CID 40734673
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386097
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693554
4-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzamide
CID 18775347
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 24653693
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693511
2-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
CID 42918249
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
2-[(4-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9347873
6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
CID 40987002

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 18287550) is [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCC(=O)N1c2ccccc2OCC1c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is QAEVVVXHOTVRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-14-20(21(23)25(2)24-14)22(28)30-13-19(27)26-16-10-6-7-11-18(16)29-12-17(26)15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3.
What are the key properties of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 425.87 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 18287550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).