1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid

C17H24F3N3O6S — CID 155860400

IUPAC1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
SMILESCn1ncc2c1C(COCC1CC1)CN(C(=O)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O4S.C2HF3O2/c1-17-15-12(5-16-17)6-18(14(19)10-23(2,20)21)7-13(15)9-22-8-11-3-4-11;3-2(4,5)1(6)7/h5,11,13H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeyYAGBUFFSSLKOCY-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.95
Rot. Bonds6

About 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid

1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155860400) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
PubChem CID155860400
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Name1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
SMILESCn1ncc2c1C(COCC1CC1)CN(C(=O)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O4S.C2HF3O2/c1-17-15-12(5-16-17)6-18(14(19)10-23(2,20)21)7-13(15)9-22-8-11-3-4-11;3-2(4,5)1(6)7/h5,11,13H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeyYAGBUFFSSLKOCY-UHFFFAOYSA-N
XLogP0.95
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(7R)-7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone
CID 97368207
1-[4-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 131662817
1-[(4S)-4-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 97368146
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155861331
[(7R)-7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(oxan-4-yl)methanone
CID 97382769
7-(cyclopropylmethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694574
7-(cyclopropylmethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155841987
1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 97474682
1-[(7R)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methoxyethanone
CID 97382738
1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 133141687
1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methylbutan-1-one
CID 131648412
cyclopropyl-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methanone
CID 131656652

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid (CID 155860400) is 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid is Cn1ncc2c1C(COCC1CC1)CN(C(=O)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YAGBUFFSSLKOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S.C2HF3O2/c1-17-15-12(5-16-17)6-18(14(19)10-23(2,20)21)7-13(15)9-22-8-11-3-4-11;3-2(4,5)1(6)7/h5,11,13H,3-4,6-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid?
1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).