4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline

C17H18N4O2S — CID 110258916

IUPAC4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(Cc2cncc3ccccc23)C1
InChIInChI=1S/C17H18N4O2S/c22-24(23,16-10-19-20-11-16)21-6-5-13(12-21)7-15-9-18-8-14-3-1-2-4-17(14)15/h1-4,8-11,13H,5-7,12H2,(H,19,20)
InChIKeyBEGGUBUMPZBJQR-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.21
Rot. Bonds4

About 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline

4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline (PubChem CID 110258916) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline.

Molecular Properties

Compound Name4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline
PubChem CID110258916
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(Cc2cncc3ccccc23)C1
InChIInChI=1S/C17H18N4O2S/c22-24(23,16-10-19-20-11-16)21-6-5-13(12-21)7-15-9-18-8-14-3-1-2-4-17(14)15/h1-4,8-11,13H,5-7,12H2,(H,19,20)
InChIKeyBEGGUBUMPZBJQR-UHFFFAOYSA-N
XLogP2.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 64597039
N-methyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-amine
CID 115300228
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920
(3R)-3-(1H-pyrazol-5-ylmethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 124972358
1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine
CID 89245444
3-ethyl-1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-ol
CID 114510125
4-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
CID 95824755
2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole
CID 55049245
1-methyl-2-phenyl-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 110097833
2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
CID 95810780
1-cyclopropyl-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 47268244
1-(1H-pyrazol-4-ylsulfonyl)azepane
CID 60911155

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline?
The IUPAC name of 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline (CID 110258916) is 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline.
What is the SMILES notation for 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline?
The canonical SMILES for 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline is O=S(=O)(c1cn[nH]c1)N1CCC(Cc2cncc3ccccc23)C1.
What is the InChIKey of 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline?
The InChIKey is BEGGUBUMPZBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-24(23,16-10-19-20-11-16)21-6-5-13(12-21)7-15-9-18-8-14-3-1-2-4-17(14)15/h1-4,8-11,13H,5-7,12H2,(H,19,20).
What are the key properties of 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline?
4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline has a molecular weight of 342.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline is sourced from PubChem (CID 110258916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).