7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one

C21H18F3N5O2 — CID 71537267

IUPAC7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one
SMILESO=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1CC(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)12-29-17-9-13(1-3-15(17)19-16(20(29)30)11-26-27-19)14-2-4-18(25-10-14)28-5-7-31-8-6-28/h1-4,9-11H,5-8,12H2,(H,26,27)
InChIKeyKCSAPTNHASSLBE-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.34
Rot. Bonds3

About 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one

7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 71537267) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID71537267
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one
SMILESO=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1CC(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)12-29-17-9-13(1-3-15(17)19-16(20(29)30)11-26-27-19)14-2-4-18(25-10-14)28-5-7-31-8-6-28/h1-4,9-11H,5-8,12H2,(H,26,27)
InChIKeyKCSAPTNHASSLBE-UHFFFAOYSA-N
XLogP3.34
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one (CID 71537267) is 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one is O=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1CC(F)(F)F.
What is the InChIKey of 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is KCSAPTNHASSLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)12-29-17-9-13(1-3-15(17)19-16(20(29)30)11-26-27-19)14-2-4-18(25-10-14)28-5-7-31-8-6-28/h1-4,9-11H,5-8,12H2,(H,26,27).
What are the key properties of 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one?
7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 429.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-morpholin-4-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 71537267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).