3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C17H21N3O2S — CID 42511567

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCSC[C@H](C)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C17H21N3O2S/c1-11(9-23-2)20-6-5-14-13(8-20)17(19-18-14)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyOIZGBLGBANPPHS-NSHDSACASA-N
MW331.44 g/mol
LogP2.91
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 42511567) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID42511567
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCSC[C@H](C)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C17H21N3O2S/c1-11(9-23-2)20-6-5-14-13(8-20)17(19-18-14)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyOIZGBLGBANPPHS-NSHDSACASA-N
XLogP2.91
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(1-methylsulfanylpropan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 45205012
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 25482236
3-(1,3-benzodioxol-5-yl)-5-[(6-methyl-2-pyridinyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 26409363
3-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42511763
[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone
CID 56754424
1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46990457
5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 16668262
3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11451275
3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 56702064
5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82585641
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
N-[3-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685984

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 42511567) is 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CSC[C@H](C)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is OIZGBLGBANPPHS-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(9-23-2)20-6-5-14-13(8-20)17(19-18-14)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 331.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 42511567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).