[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone

C21H28N4O3S — CID 53066720

IUPAC[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCCc1ccc(S(=O)(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-6-16-7-9-17(10-8-16)29(27,28)25-14-11-19-18(15-25)20(22-23(19)2)21(26)24-12-4-5-13-24/h7-10H,3-6,11-15H2,1-2H3
InChIKeyVSEFBUJGXQBPND-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.36
Rot. Bonds5

About [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone

[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53066720) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53066720
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCCc1ccc(S(=O)(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-6-16-7-9-17(10-8-16)29(27,28)25-14-11-19-18(15-25)20(22-23(19)2)21(26)24-12-4-5-13-24/h7-10H,3-6,11-15H2,1-2H3
InChIKeyVSEFBUJGXQBPND-UHFFFAOYSA-N
XLogP2.36
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-ethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066748
[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066731
[1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066740
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066697
[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066732
5-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066677
2-(2-fluorophenyl)-5-[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,3,4-oxadiazole
CID 53019077
(5-cyclopropyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-piperidin-1-ylmethanone
CID 163198682
1-methyl-N-[(3-methylphenyl)methyl]-5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066644
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066637
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110388981

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (CID 53066720) is [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is CCCc1ccc(S(=O)(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1.
What is the InChIKey of [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VSEFBUJGXQBPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-6-16-7-9-17(10-8-16)29(27,28)25-14-11-19-18(15-25)20(22-23(19)2)21(26)24-12-4-5-13-24/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 416.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53066720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).