7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one

C21H29F3N6O — CID 78103964

IUPAC7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESO=C1C2CNNC2C2CCC(c3ccnc(N4CCNCC4)c3)CC2N1CC(F)(F)F
InChIInChI=1S/C21H29F3N6O/c22-21(23,24)12-30-17-9-13(1-2-15(17)19-16(20(30)31)11-27-28-19)14-3-4-26-18(10-14)29-7-5-25-6-8-29/h3-4,10,13,15-17,19,25,27-28H,1-2,5-9,11-12H2
InChIKeyOSZGIUTUKVHJCF-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.24
Rot. Bonds3

About 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one

7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 78103964) has the molecular formula C21H29F3N6O and a molecular weight of 438.50 g/mol. Its IUPAC name is 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
PubChem CID78103964
Molecular FormulaC21H29F3N6O
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Name7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESO=C1C2CNNC2C2CCC(c3ccnc(N4CCNCC4)c3)CC2N1CC(F)(F)F
InChIInChI=1S/C21H29F3N6O/c22-21(23,24)12-30-17-9-13(1-2-15(17)19-16(20(30)31)11-27-28-19)14-3-4-26-18(10-14)29-7-5-25-6-8-29/h3-4,10,13,15-17,19,25,27-28H,1-2,5-9,11-12H2
InChIKeyOSZGIUTUKVHJCF-UHFFFAOYSA-N
XLogP1.24
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one (CID 78103964) is 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one is O=C1C2CNNC2C2CCC(c3ccnc(N4CCNCC4)c3)CC2N1CC(F)(F)F.
What is the InChIKey of 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is OSZGIUTUKVHJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O/c22-21(23,24)12-30-17-9-13(1-2-15(17)19-16(20(30)31)11-27-28-19)14-3-4-26-18(10-14)29-7-5-25-6-8-29/h3-4,10,13,15-17,19,25,27-28H,1-2,5-9,11-12H2.
What are the key properties of 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 438.50 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 78103964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).