[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate

C22H19ClN2O3S — CID 42727225

IUPAC[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
SMILESCC(C)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClN2O3S/c1-15(2)21-14-22(25(24-21)19-9-5-8-18(23)13-19)28-29(26,27)20-11-10-16-6-3-4-7-17(16)12-20/h3-15H,1-2H3
InChIKeyCJFWQAFTBBSVAG-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.57
Rot. Bonds5

About [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate

[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate (PubChem CID 42727225) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
PubChem CID42727225
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
SMILESCC(C)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClN2O3S/c1-15(2)21-14-22(25(24-21)19-9-5-8-18(23)13-19)28-29(26,27)20-11-10-16-6-3-4-7-17(16)12-20/h3-15H,1-2H3
InChIKeyCJFWQAFTBBSVAG-UHFFFAOYSA-N
XLogP5.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate
CID 42727183
(1,3-diphenylpyrazol-5-yl) naphthalene-2-sulfonate
CID 42726775
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate
CID 42727215
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
propan-2-yl naphthalene-2-sulfonate
CID 54505211
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-1-carboxylate
CID 7296154
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
CID 42726926
N-[(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propan-2-yl]naphthalene-2-sulfonamide
CID 50915001
ethyl naphthalene-2-sulfonate;iron
CID 87451141
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
CID 4775946
methoxy naphthalene-2-sulfonate
CID 154112569

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate?
The IUPAC name of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate (CID 42727225) is [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate?
The canonical SMILES for [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate is CC(C)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate?
The InChIKey is CJFWQAFTBBSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-15(2)21-14-22(25(24-21)19-9-5-8-18(23)13-19)28-29(26,27)20-11-10-16-6-3-4-7-17(16)12-20/h3-15H,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate?
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate has a molecular weight of 426.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate is sourced from PubChem (CID 42727225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).