ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C23H22N4O4 — CID 56513596

IUPACethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(OC)c3ncccc23)C1
InChIInChI=1S/C23H22N4O4/c1-3-31-23(29)18-14-19(27(26-18)15-8-5-4-6-9-15)22(28)25-17-11-12-20(30-2)21-16(17)10-7-13-24-21/h4-13,19H,3,14H2,1-2H3,(H,25,28)
InChIKeyOFHAWALUBOIONF-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.38
Rot. Bonds6

About ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56513596) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56513596
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(OC)c3ncccc23)C1
InChIInChI=1S/C23H22N4O4/c1-3-31-23(29)18-14-19(27(26-18)15-8-5-4-6-9-15)22(28)25-17-11-12-20(30-2)21-16(17)10-7-13-24-21/h4-13,19H,3,14H2,1-2H3,(H,25,28)
InChIKeyOFHAWALUBOIONF-UHFFFAOYSA-N
XLogP3.38
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56513596) is ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(OC)c3ncccc23)C1.
What is the InChIKey of ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is OFHAWALUBOIONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-31-23(29)18-14-19(27(26-18)15-8-5-4-6-9-15)22(28)25-17-11-12-20(30-2)21-16(17)10-7-13-24-21/h4-13,19H,3,14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56513596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).