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

C19H25F3N4O — CID 121237930

IUPAC7-[2-(methylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESCNc1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C19H25F3N4O/c1-23-15-5-3-2-4-12(15)11-6-7-13-16(8-11)26(10-19(20,21)22)18(27)14-9-24-25-17(13)14/h2-5,11,13-14,16-17,23-25H,6-10H2,1H3
InChIKeyUIZHOMCDMJQETA-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.48
Rot. Bonds3

About 7-[2-(methylamino)phenyl]-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-(methylamino)phenyl]-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 121237930) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is 7-[2-(methylamino)phenyl]-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-(methylamino)phenyl]-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 CID121237930
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name7-[2-(methylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESCNc1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C19H25F3N4O/c1-23-15-5-3-2-4-12(15)11-6-7-13-16(8-11)26(10-19(20,21)22)18(27)14-9-24-25-17(13)14/h2-5,11,13-14,16-17,23-25H,6-10H2,1H3
InChIKeyUIZHOMCDMJQETA-UHFFFAOYSA-N
XLogP2.48
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-[2-(methylamino)phenyl]-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-(methylamino)phenyl]-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-(methylamino)phenyl]-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 121237930) is 7-[2-(methylamino)phenyl]-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-(methylamino)phenyl]-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-(methylamino)phenyl]-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 CNc1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1.
What is the InChIKey of 7-[2-(methylamino)phenyl]-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 UIZHOMCDMJQETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-23-15-5-3-2-4-12(15)11-6-7-13-16(8-11)26(10-19(20,21)22)18(27)14-9-24-25-17(13)14/h2-5,11,13-14,16-17,23-25H,6-10H2,1H3.
What are the key properties of 7-[2-(methylamino)phenyl]-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-(methylamino)phenyl]-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 382.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(methylamino)phenyl]-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 121237930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).