[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate

C21H23N4O3S- — CID 135355454

IUPAC[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate
SMILESCn1cc(-c2cnn(C3CCN(CS(=O)[O-])CC3)c2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C21H24N4O3S/c1-23-14-20(19(11-21(23)26)16-5-3-2-4-6-16)17-12-22-25(13-17)18-7-9-24(10-8-18)15-29(27)28/h2-6,11-14,18H,7-10,15H2,1H3,(H,27,28)/p-1
InChIKeyLKWNMYUUSZKZJB-UHFFFAOYSA-M
MW411.51 g/mol
LogP2.39
Rot. Bonds5

About [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate

[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate (PubChem CID 135355454) has the molecular formula C21H23N4O3S- and a molecular weight of 411.51 g/mol. Its IUPAC name is [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate
PubChem CID135355454
Molecular FormulaC21H23N4O3S-
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate
SMILESCn1cc(-c2cnn(C3CCN(CS(=O)[O-])CC3)c2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C21H24N4O3S/c1-23-14-20(19(11-21(23)26)16-5-3-2-4-6-16)17-12-22-25(13-17)18-7-9-24(10-8-18)15-29(27)28/h2-6,11-14,18H,7-10,15H2,1H3,(H,27,28)/p-1
InChIKeyLKWNMYUUSZKZJB-UHFFFAOYSA-M
XLogP2.39
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate?
The IUPAC name of [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate (CID 135355454) is [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate.
What is the SMILES notation for [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate?
The canonical SMILES for [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate is Cn1cc(-c2cnn(C3CCN(CS(=O)[O-])CC3)c2)c(-c2ccccc2)cc1=O.
What is the InChIKey of [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate?
The InChIKey is LKWNMYUUSZKZJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N4O3S/c1-23-14-20(19(11-21(23)26)16-5-3-2-4-6-16)17-12-22-25(13-17)18-7-9-24(10-8-18)15-29(27)28/h2-6,11-14,18H,7-10,15H2,1H3,(H,27,28)/p-1.
What are the key properties of [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate?
[4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate has a molecular weight of 411.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl]methanesulfinate is sourced from PubChem (CID 135355454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).