1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C22H22F3N3O3S — CID 50832709

IUPAC1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H22F3N3O3S/c1-27-21-10-11-28(32(29,30)18-9-5-8-17(12-18)22(23,24)25)13-19(21)20(26-27)15-31-14-16-6-3-2-4-7-16/h2-9,12H,10-11,13-15H2,1H3
InChIKeyZRQBICRIYUPORD-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.90
Rot. Bonds6

About 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 50832709) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID50832709
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H22F3N3O3S/c1-27-21-10-11-28(32(29,30)18-9-5-8-17(12-18)22(23,24)25)13-19(21)20(26-27)15-31-14-16-6-3-2-4-7-16/h2-9,12H,10-11,13-15H2,1H3
InChIKeyZRQBICRIYUPORD-UHFFFAOYSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(Benzyloxy)methyl]-5-(4-fluorobenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832722
3-[(Benzyloxy)methyl]-5-(3-fluorobenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832723
3-[(Benzyloxy)methyl]-5-(2-fluorobenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832736
5-(benzylsulfonyl)-3-{[(2-fluorobenzyl)oxy]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 53018460
5-(2,5-Dimethylbenzenesulfonyl)-3-{[(2-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018461
5-(2-Ethylbenzenesulfonyl)-3-{[(2-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018462
5-(4-Fluoro-3-methylbenzenesulfonyl)-1-methyl-3-{[(4-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018465
5-(3-Fluoro-4-methylbenzenesulfonyl)-1-methyl-3-{[(4-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018469
5-[(2-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018470
5-[(3-Fluorophenyl)methanesulfonyl]-1-methyl-3-{[(4-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018471
5-(2,5-Dimethylbenzenesulfonyl)-3-{[(3-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018475
3-{[(3-Fluorophenyl)methoxy]methyl}-1-methyl-5-[(4-methylphenyl)methanesulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018476

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 50832709) is 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is ZRQBICRIYUPORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-27-21-10-11-28(32(29,30)18-9-5-8-17(12-18)22(23,24)25)13-19(21)20(26-27)15-31-14-16-6-3-2-4-7-16/h2-9,12H,10-11,13-15H2,1H3.
What are the key properties of 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 465.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(phenylmethoxymethyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 50832709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).