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

C18H23F3N4O — CID 121237915

IUPAC7-(2-aminophenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESNc1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C18H23F3N4O/c19-18(20,21)9-25-15-7-10(11-3-1-2-4-14(11)22)5-6-12(15)16-13(17(25)26)8-23-24-16/h1-4,10,12-13,15-16,23-24H,5-9,22H2
InChIKeyMXGGUNOIHMNRNZ-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.02
Rot. Bonds2

About 7-(2-aminophenyl)-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-aminophenyl)-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 121237915) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 7-(2-aminophenyl)-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-aminophenyl)-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 CID121237915
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name7-(2-aminophenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESNc1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C18H23F3N4O/c19-18(20,21)9-25-15-7-10(11-3-1-2-4-14(11)22)5-6-12(15)16-13(17(25)26)8-23-24-16/h1-4,10,12-13,15-16,23-24H,5-9,22H2
InChIKeyMXGGUNOIHMNRNZ-UHFFFAOYSA-N
XLogP2.02
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-aminophenyl)-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-aminophenyl)-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-aminophenyl)-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 121237915) is 7-(2-aminophenyl)-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-aminophenyl)-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-aminophenyl)-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 Nc1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1.
What is the InChIKey of 7-(2-aminophenyl)-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 MXGGUNOIHMNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c19-18(20,21)9-25-15-7-10(11-3-1-2-4-14(11)22)5-6-12(15)16-13(17(25)26)8-23-24-16/h1-4,10,12-13,15-16,23-24H,5-9,22H2.
What are the key properties of 7-(2-aminophenyl)-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-aminophenyl)-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 368.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminophenyl)-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 121237915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).