ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate

C21H19FN4O3 — CID 21092646

IUPACethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CN(C(C)=O)c1ccc(N)cc1-2
InChIInChI=1S/C21H19FN4O3/c1-3-29-21(28)19-17-11-25(12(2)27)18-9-6-14(23)10-16(18)20(17)26(24-19)15-7-4-13(22)5-8-15/h4-10H,3,11,23H2,1-2H3
InChIKeyNBHSISPRZIAXAW-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.30
Rot. Bonds3

About ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate

ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (PubChem CID 21092646) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
PubChem CID21092646
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Nameethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CN(C(C)=O)c1ccc(N)cc1-2
InChIInChI=1S/C21H19FN4O3/c1-3-29-21(28)19-17-11-25(12(2)27)18-9-6-14(23)10-16(18)20(17)26(24-19)15-7-4-13(22)5-8-15/h4-10H,3,11,23H2,1-2H3
InChIKeyNBHSISPRZIAXAW-UHFFFAOYSA-N
XLogP3.30
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (CID 21092646) is ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CN(C(C)=O)c1ccc(N)cc1-2.
What is the InChIKey of ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The InChIKey is NBHSISPRZIAXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-3-29-21(28)19-17-11-25(12(2)27)18-9-6-14(23)10-16(18)20(17)26(24-19)15-7-4-13(22)5-8-15/h4-10H,3,11,23H2,1-2H3.
What are the key properties of ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-8-amino-1-(4-fluorophenyl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is sourced from PubChem (CID 21092646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).