ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C19H29N3O5S — CID 160740232

IUPACethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)CC(C)(C)C)CC1)C2=O
InChIInChI=1S/C19H29N3O5S/c1-6-27-17(24)14-13-7-10-22(16(23)15(13)21(5)20-14)11-19(8-9-19)28(25,26)12-18(2,3)4/h6-12H2,1-5H3
InChIKeyRFKHSBAVWRESIR-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.59
Rot. Bonds6

About ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 160740232) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
PubChem CID160740232
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nameethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)CC(C)(C)C)CC1)C2=O
InChIInChI=1S/C19H29N3O5S/c1-6-27-17(24)14-13-7-10-22(16(23)15(13)21(5)20-14)11-19(8-9-19)28(25,26)12-18(2,3)4/h6-12H2,1-5H3
InChIKeyRFKHSBAVWRESIR-UHFFFAOYSA-N
XLogP1.59
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-7-oxo-6-[[1-[1-[2-tri(propan-2-yl)silyloxyethyl]cyclopropyl]sulfonylcyclopropyl]methyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 156678581
CID 168782558
CID 168782558
6-[[1-(1,3-dihydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175945997
ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 176799488
4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 158893252
4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 158260850
6-[[1-(4-amino-3-hydroxy-2,4-dimethylpentan-2-yl)sulfonylcyclopropyl]methyl]-N-[(4-cyanophenyl)-phenylmethyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175254486
6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-3-[(E)-hydroxyiminomethyl]-1-methyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one;(3Z)-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-N-hydroxy-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboximidoyl chloride;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbaldehyde;4-[3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 172942022
1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 158755021
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate
CID 68668519
tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate
CID 166513952
tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
CID 166513943

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 160740232) is ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)CC(C)(C)C)CC1)C2=O.
What is the InChIKey of ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?
The InChIKey is RFKHSBAVWRESIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-6-27-17(24)14-13-7-10-22(16(23)15(13)21(5)20-14)11-19(8-9-19)28(25,26)12-18(2,3)4/h6-12H2,1-5H3.
What are the key properties of ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?
ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(2,2-dimethylpropylsulfonyl)cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 160740232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).