[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate

C25H17ClN2O3S — CID 42726926

IUPAC[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C25H17ClN2O3S/c26-20-13-15-21(16-14-20)28-25(17-23(27-28)19-8-2-1-3-9-19)31-32(29,30)24-12-6-10-18-7-4-5-11-22(18)24/h1-17H
InChIKeyLDONLTXEHYAJAT-UHFFFAOYSA-N
MW460.94 g/mol
LogP6.11
Rot. Bonds5

About [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate

[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate (PubChem CID 42726926) has the molecular formula C25H17ClN2O3S and a molecular weight of 460.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
PubChem CID42726926
Molecular FormulaC25H17ClN2O3S
Molecular Weight460.94 g/mol
Exact Mass460.06
IUPAC Name[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C25H17ClN2O3S/c26-20-13-15-21(16-14-20)28-25(17-23(27-28)19-8-2-1-3-9-19)31-32(29,30)24-12-6-10-18-7-4-5-11-22(18)24/h1-17H
InChIKeyLDONLTXEHYAJAT-UHFFFAOYSA-N
XLogP6.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.11
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-diphenylpyrazol-5-yl) naphthalene-2-sulfonate
CID 42726775
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
CID 3419088
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 42726997
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate
CID 42726871
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
9-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-3,6-dinaphthalen-1-ylcarbazole
CID 59501166
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
CID 42727225
3-[2-[2-[4-(5-naphthalen-1-yl-3-phenylpyrazol-1-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501273
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
2H-triazol-4-yl naphthalene-1-sulfonate
CID 174788128
[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 42726947

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate?
The IUPAC name of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate (CID 42726926) is [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate?
The canonical SMILES for [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate is O=S(=O)(Oc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)c1cccc2ccccc12.
What is the InChIKey of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate?
The InChIKey is LDONLTXEHYAJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O3S/c26-20-13-15-21(16-14-20)28-25(17-23(27-28)19-8-2-1-3-9-19)31-32(29,30)24-12-6-10-18-7-4-5-11-22(18)24/h1-17H.
What are the key properties of [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate?
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate has a molecular weight of 460.94 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate is sourced from PubChem (CID 42726926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).