[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate

C31H30ClN5O5S — CID 139822646

IUPAC[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C31H30ClN5O5S/c1-19(2)24-11-8-12-25(20(3)4)29(24)42-28(38)17-27-26(18-33)30(37(35-27)22-9-6-5-7-10-22)34-31(39)36-43(40,41)23-15-13-21(32)14-16-23/h5-16,19-20H,17H2,1-4H3,(H2,34,36,39)
InChIKeyZEIOCPHMPGEAED-UHFFFAOYSA-N
MW620.13 g/mol
LogP6.30
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate

[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate (PubChem CID 139822646) has the molecular formula C31H30ClN5O5S and a molecular weight of 620.13 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate
PubChem CID139822646
Molecular FormulaC31H30ClN5O5S
Molecular Weight620.13 g/mol
Exact Mass619.17
IUPAC Name[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C31H30ClN5O5S/c1-19(2)24-11-8-12-25(20(3)4)29(24)42-28(38)17-27-26(18-33)30(37(35-27)22-9-6-5-7-10-22)34-31(39)36-43(40,41)23-15-13-21(32)14-16-23/h5-16,19-20H,17H2,1-4H3,(H2,34,36,39)
InChIKeyZEIOCPHMPGEAED-UHFFFAOYSA-N
XLogP6.30
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide
CID 139822606
N-(4-chlorophenyl)sulfonyl-2-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide;N-(4-chlorophenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide;N-(4-cyanophenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 87894255
N-(3-acetyl-4-cyano-1-phenylpyrazol-5-yl)benzenesulfonamide
CID 134120126
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42936714
3-[(4-chlorophenyl)sulfonylamino]-N-(2-propan-2-ylphenyl)propanamide
CID 17225616
1-[5-cyano-3-(4-methylphenyl)imidazol-4-yl]-3-(4-methylphenyl)sulfonylurea
CID 10620700
2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-N-(4-methylphenyl)acetamide
CID 139822594
N-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-2-propan-2-ylsulfonylacetamide
CID 126833222
2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 11517452
1-(4-chlorophenyl)-3-(3-cyanophenyl)sulfonylurea
CID 14763066
N-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-4-chlorobenzenesulfonamide
CID 146094814
ethyl 2-[[2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)acetyl]amino]benzoate
CID 139822595

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate (CID 139822646) is [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate is CC(C)c1cccc(C(C)C)c1OC(=O)Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
The InChIKey is ZEIOCPHMPGEAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O5S/c1-19(2)24-11-8-12-25(20(3)4)29(24)42-28(38)17-27-26(18-33)30(37(35-27)22-9-6-5-7-10-22)34-31(39)36-43(40,41)23-15-13-21(32)14-16-23/h5-16,19-20H,17H2,1-4H3,(H2,34,36,39).
What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate has a molecular weight of 620.13 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 139822646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).