[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C33H26N4O4 — CID 2344929

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H26N4O4/c1-21-31(32(39)37(36(21)2)23-13-4-3-5-14-23)35-30(38)20-41-33(40)27-19-29(34-28-18-9-8-16-26(27)28)25-17-10-12-22-11-6-7-15-24(22)25/h3-19H,20H2,1-2H3,(H,35,38)
InChIKeyIXXOQDVJHVALDF-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.65
Rot. Bonds6

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 2344929) has the molecular formula C33H26N4O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID2344929
Molecular FormulaC33H26N4O4
Molecular Weight542.60 g/mol
Exact Mass542.20
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H26N4O4/c1-21-31(32(39)37(36(21)2)23-13-4-3-5-14-23)35-30(38)20-41-33(40)27-19-29(34-28-18-9-8-16-26(27)28)25-17-10-12-22-11-6-7-15-24(22)25/h3-19H,20H2,1-2H3,(H,35,38)
InChIKeyIXXOQDVJHVALDF-UHFFFAOYSA-N
XLogP5.65
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 2344929) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is IXXOQDVJHVALDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4/c1-21-31(32(39)37(36(21)2)23-13-4-3-5-14-23)35-30(38)20-41-33(40)27-19-29(34-28-18-9-8-16-26(27)28)25-17-10-12-22-11-6-7-15-24(22)25/h3-19H,20H2,1-2H3,(H,35,38).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 2344929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).