[4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate

C17H20N5O2S- — CID 174581393

IUPAC[4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCC(Cn2cc(-c3ccnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C17H21N5O2S/c23-25(24)12-21-7-3-13(4-8-21)10-22-11-14(9-20-22)15-1-5-18-17-16(15)2-6-19-17/h1-2,5-6,9,11,13H,3-4,7-8,10,12H2,(H,18,19)(H,23,24)/p-1
InChIKeyMRKIYSDXTDDJPO-UHFFFAOYSA-M
MW358.45 g/mol
LogP1.98
Rot. Bonds5

About [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate

[4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate (PubChem CID 174581393) has the molecular formula C17H20N5O2S- and a molecular weight of 358.45 g/mol. Its IUPAC name is [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate
PubChem CID174581393
Molecular FormulaC17H20N5O2S-
Molecular Weight358.45 g/mol
Exact Mass358.13
IUPAC Name[4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCC(Cn2cc(-c3ccnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C17H21N5O2S/c23-25(24)12-21-7-3-13(4-8-21)10-22-11-14(9-20-22)15-1-5-18-17-16(15)2-6-19-17/h1-2,5-6,9,11,13H,3-4,7-8,10,12H2,(H,18,19)(H,23,24)/p-1
InChIKeyMRKIYSDXTDDJPO-UHFFFAOYSA-M
XLogP1.98
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(1-propylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90697312
4-[1-(furan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 44625970
4-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57477711
4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68907279
4-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24857728
ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
CID 57477744
3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 118481142
4-[1-(1-phenylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57480633
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 87618635

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate?
The IUPAC name of [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate (CID 174581393) is [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate.
What is the SMILES notation for [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate?
The canonical SMILES for [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate is O=S([O-])CN1CCC(Cn2cc(-c3ccnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate?
The InChIKey is MRKIYSDXTDDJPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N5O2S/c23-25(24)12-21-7-3-13(4-8-21)10-22-11-14(9-20-22)15-1-5-18-17-16(15)2-6-19-17/h1-2,5-6,9,11,13H,3-4,7-8,10,12H2,(H,18,19)(H,23,24)/p-1.
What are the key properties of [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate?
[4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate has a molecular weight of 358.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]methyl]piperidin-1-yl]methanesulfinate is sourced from PubChem (CID 174581393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).