[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane

C23H25IN5O2PS — CID 129197453

IUPAC[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Cn2ncc3cc(-c4cnn(PI)c4)ccc32)CC1
InChIInChI=1S/C23H25IN5O2PS/c24-32-29-16-22(14-26-29)20-6-7-23-21(12-20)13-25-28(23)15-18-8-10-27(11-9-18)33(30,31)17-19-4-2-1-3-5-19/h1-7,12-14,16,18,32H,8-11,15,17H2
InChIKeyNSDUREKNLWWPLR-UHFFFAOYSA-N
MW593.43 g/mol
LogP4.93
Rot. Bonds7

About [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane

[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane (PubChem CID 129197453) has the molecular formula C23H25IN5O2PS and a molecular weight of 593.43 g/mol. Its IUPAC name is [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane.

Molecular Properties

Compound Name[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane
PubChem CID129197453
Molecular FormulaC23H25IN5O2PS
Molecular Weight593.43 g/mol
Exact Mass593.05
IUPAC Name[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Cn2ncc3cc(-c4cnn(PI)c4)ccc32)CC1
InChIInChI=1S/C23H25IN5O2PS/c24-32-29-16-22(14-26-29)20-6-7-23-21(12-20)13-25-28(23)15-18-8-10-27(11-9-18)33(30,31)17-19-4-2-1-3-5-19/h1-7,12-14,16,18,32H,8-11,15,17H2
InChIKeyNSDUREKNLWWPLR-UHFFFAOYSA-N
XLogP4.93
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indazole
CID 118674568
5-(1H-pyrazol-4-yl)-1-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]indazole
CID 118674487
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
phenyl-[3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118674511
1-benzylsulfonyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine
CID 7026506
1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
CID 140984161
1-benzyl-5-pyridazin-4-ylindazole
CID 173219391
2-(1-benzylsulfonylpiperidin-4-yl)-N-hydroxyacetamide
CID 54583088
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 90495604
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane?
The IUPAC name of [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane (CID 129197453) is [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane.
What is the SMILES notation for [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane?
The canonical SMILES for [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane is O=S(=O)(Cc1ccccc1)N1CCC(Cn2ncc3cc(-c4cnn(PI)c4)ccc32)CC1.
What is the InChIKey of [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane?
The InChIKey is NSDUREKNLWWPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN5O2PS/c24-32-29-16-22(14-26-29)20-6-7-23-21(12-20)13-25-28(23)15-18-8-10-27(11-9-18)33(30,31)17-19-4-2-1-3-5-19/h1-7,12-14,16,18,32H,8-11,15,17H2.
What are the key properties of [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane?
[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane has a molecular weight of 593.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane is sourced from PubChem (CID 129197453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).