1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one

C22H31N3O3 — CID 108732146

IUPAC1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCc3c(cnn3C(C)(C)C)C2)cc1OC
InChIInChI=1S/C22H31N3O3/c1-6-28-19-9-7-16(13-20(19)27-5)8-10-21(26)24-12-11-18-17(15-24)14-23-25(18)22(2,3)4/h7,9,13-14H,6,8,10-12,15H2,1-5H3
InChIKeyGXUOLDGXEFDBAN-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.56
Rot. Bonds6

About 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one

1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one (PubChem CID 108732146) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
PubChem CID108732146
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCc3c(cnn3C(C)(C)C)C2)cc1OC
InChIInChI=1S/C22H31N3O3/c1-6-28-19-9-7-16(13-20(19)27-5)8-10-21(26)24-12-11-18-17(15-24)14-23-25(18)22(2,3)4/h7,9,13-14H,6,8,10-12,15H2,1-5H3
InChIKeyGXUOLDGXEFDBAN-UHFFFAOYSA-N
XLogP3.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 108732236
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 108755702
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-[butyl(methyl)amino]propan-1-one
CID 108732222
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 108558860
3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 73168938
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729503
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]propanamide
CID 108556122
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108725832
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547719
[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929571
N-[[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932804

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one (CID 108732146) is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one is CCOc1ccc(CCC(=O)N2CCc3c(cnn3C(C)(C)C)C2)cc1OC.
What is the InChIKey of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?
The InChIKey is GXUOLDGXEFDBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-28-19-9-7-16(13-20(19)27-5)8-10-21(26)24-12-11-18-17(15-24)14-23-25(18)22(2,3)4/h7,9,13-14H,6,8,10-12,15H2,1-5H3.
What are the key properties of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one has a molecular weight of 385.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 108732146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).