[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate

C18H18N4O3 — CID 7813108

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C18H18N4O3/c1-12(2)22-16(9-10-19-22)21-17(23)11-25-18(24)15-8-7-13-5-3-4-6-14(13)20-15/h3-10,12H,11H2,1-2H3,(H,21,23)
InChIKeyXCRFLVMUVZAQDU-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.81
Rot. Bonds5

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate (PubChem CID 7813108) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
PubChem CID7813108
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C18H18N4O3/c1-12(2)22-16(9-10-19-22)21-17(23)11-25-18(24)15-8-7-13-5-3-4-6-14(13)20-15/h3-10,12H,11H2,1-2H3,(H,21,23)
InChIKeyXCRFLVMUVZAQDU-UHFFFAOYSA-N
XLogP2.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812495
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 23881687
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
CID 18083220
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7625091
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519498
[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
CID 18081951
2-(1-bromonaphthalen-2-yl)oxy-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39903703
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
CID 18194519
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
CID 16540465

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate (CID 7813108) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate is CC(C)n1nccc1NC(=O)COC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate?
The InChIKey is XCRFLVMUVZAQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12(2)22-16(9-10-19-22)21-17(23)11-25-18(24)15-8-7-13-5-3-4-6-14(13)20-15/h3-10,12H,11H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate is sourced from PubChem (CID 7813108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).