[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate

C16H16N4O3 — CID 135907225

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cnn1C
InChIInChI=1S/C16H16N4O3/c1-9-12(8-17-20(9)3)16(22)23-10(2)14-18-13-7-5-4-6-11(13)15(21)19-14/h4-8,10H,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyJMFDRMRAMAAHCU-JTQLQIEISA-N
MW312.33 g/mol
LogP1.88
Rot. Bonds3

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 135907225) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID135907225
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cnn1C
InChIInChI=1S/C16H16N4O3/c1-9-12(8-17-20(9)3)16(22)23-10(2)14-18-13-7-5-4-6-11(13)15(21)19-14/h4-8,10H,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyJMFDRMRAMAAHCU-JTQLQIEISA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
1-(4-oxo-3H-quinazolin-2-yl)ethyl 5-methylthiophene-2-carboxylate
CID 135665500
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 135582951
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 135612269
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 135560860
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 135744652

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate (CID 135907225) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cnn1C.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is JMFDRMRAMAAHCU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9-12(8-17-20(9)3)16(22)23-10(2)14-18-13-7-5-4-6-11(13)15(21)19-14/h4-8,10H,1-3H3,(H,18,19,21)/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 135907225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).