[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C22H19ClN4O4 — CID 42896050

IUPAC[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCC(OC(=O)c1cnn(Cc2ccccc2Cl)c1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C22H19ClN4O4/c1-14(21(29)27-13-20(28)25-18-8-4-5-9-19(18)27)31-22(30)16-10-24-26(12-16)11-15-6-2-3-7-17(15)23/h2-10,12,14H,11,13H2,1H3,(H,25,28)
InChIKeySFLOQBJVJNXQDS-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.12
Rot. Bonds5

About [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 42896050) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID42896050
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCC(OC(=O)c1cnn(Cc2ccccc2Cl)c1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C22H19ClN4O4/c1-14(21(29)27-13-20(28)25-18-8-4-5-9-19(18)27)31-22(30)16-10-24-26(12-16)11-15-6-2-3-7-17(15)23/h2-10,12,14H,11,13H2,1H3,(H,25,28)
InChIKeySFLOQBJVJNXQDS-UHFFFAOYSA-N
XLogP3.12
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 42896050) is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is CC(OC(=O)c1cnn(Cc2ccccc2Cl)c1)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is SFLOQBJVJNXQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-14(21(29)27-13-20(28)25-18-8-4-5-9-19(18)27)31-22(30)16-10-24-26(12-16)11-15-6-2-3-7-17(15)23/h2-10,12,14H,11,13H2,1H3,(H,25,28).
What are the key properties of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 438.87 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42896050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).