6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C22H29F3N4O2 — CID 10433252

IUPAC6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(CCCCCCN(C)C)CC3)cc1
InChIInChI=1S/C22H29F3N4O2/c1-27(2)13-6-4-5-7-14-28-15-12-18-19(21(28)30)29(26-20(18)22(23,24)25)16-8-10-17(31-3)11-9-16/h8-11H,4-7,12-15H2,1-3H3
InChIKeyIRFSTOWYFSSBFV-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.02
Rot. Bonds9

About 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 10433252) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID10433252
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(CCCCCCN(C)C)CC3)cc1
InChIInChI=1S/C22H29F3N4O2/c1-27(2)13-6-4-5-7-14-28-15-12-18-19(21(28)30)29(26-20(18)22(23,24)25)16-8-10-17(31-3)11-9-16/h8-11H,4-7,12-15H2,1-3H3
InChIKeyIRFSTOWYFSSBFV-UHFFFAOYSA-N
XLogP4.02
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 10433252) is 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(CCCCCCN(C)C)CC3)cc1.
What is the InChIKey of 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is IRFSTOWYFSSBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c1-27(2)13-6-4-5-7-14-28-15-12-18-19(21(28)30)29(26-20(18)22(23,24)25)16-8-10-17(31-3)11-9-16/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 438.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 10433252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).