3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C31H30ClIN4O5S — CID 70821086

IUPAC3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(I)c3)cc2C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H30ClIN4O5S/c32-25-16-24(17-26(33)18-25)28-19-29(22-11-14-36(15-12-22)43(41,42)27-4-2-1-3-5-27)37(35-28)20-21-6-8-23(9-7-21)31(40)34-13-10-30(38)39/h1-9,16-19,22H,10-15,20H2,(H,34,40)(H,38,39)
InChIKeyJAKCMNDJINIAOX-UHFFFAOYSA-N
MW733.03 g/mol
LogP5.63
Rot. Bonds10

About 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 70821086) has the molecular formula C31H30ClIN4O5S and a molecular weight of 733.03 g/mol. Its IUPAC name is 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID70821086
Molecular FormulaC31H30ClIN4O5S
Molecular Weight733.03 g/mol
Exact Mass732.07
IUPAC Name3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(I)c3)cc2C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H30ClIN4O5S/c32-25-16-24(17-26(33)18-25)28-19-29(22-11-14-36(15-12-22)43(41,42)27-4-2-1-3-5-27)37(35-28)20-21-6-8-23(9-7-21)31(40)34-13-10-30(38)39/h1-9,16-19,22H,10-15,20H2,(H,34,40)(H,38,39)
InChIKeyJAKCMNDJINIAOX-UHFFFAOYSA-N
XLogP5.63
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.03
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid
CID 142930149
ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
4-morpholin-4-ylsulfonyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 18569629
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 121139648
3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11497317
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
N-[2-[1-(benzenesulfonyl)piperidin-4-yl]-1-phenylethyl]-4-chlorobenzamide
CID 137373352
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 70821086) is 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(I)c3)cc2C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is JAKCMNDJINIAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClIN4O5S/c32-25-16-24(17-26(33)18-25)28-19-29(22-11-14-36(15-12-22)43(41,42)27-4-2-1-3-5-27)37(35-28)20-21-6-8-23(9-7-21)31(40)34-13-10-30(38)39/h1-9,16-19,22H,10-15,20H2,(H,34,40)(H,38,39).
What are the key properties of 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 733.03 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70821086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).