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

C22H30N4O3S — CID 53066731

IUPAC[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)16-7-9-17(10-8-16)30(28,29)26-14-11-19-18(15-26)20(23-24(19)4)21(27)25-12-5-6-13-25/h7-10H,5-6,11-15H2,1-4H3
InChIKeyUODKGHBBUUIRAT-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.70
Rot. Bonds3

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

[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53066731) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53066731
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)16-7-9-17(10-8-16)30(28,29)26-14-11-19-18(15-26)20(23-24(19)4)21(27)25-12-5-6-13-25/h7-10H,5-6,11-15H2,1-4H3
InChIKeyUODKGHBBUUIRAT-UHFFFAOYSA-N
XLogP2.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.70
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
[1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066720
[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
[1-methyl-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066732
(5-cyclopropyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-piperidin-1-ylmethanone
CID 163198682
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110388981
2-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 53019091
1-methyl-N-[(3-methylphenyl)methyl]-5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066644
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
5-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066677
N-(2-bromophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53066814
1-methyl-N-[(3-methylphenyl)methyl]-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066660

Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (CID 53066731) is [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is Cn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UODKGHBBUUIRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(2,3)16-7-9-17(10-8-16)30(28,29)26-14-11-19-18(15-26)20(23-24(19)4)21(27)25-12-5-6-13-25/h7-10H,5-6,11-15H2,1-4H3.
What are the key properties of [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 430.57 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53066731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).