2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate

C14H18N2O3S — CID 15253050

IUPAC2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H18N2O3S/c1-14(2,3)10-19-20(17,18)13-9-12(15-16-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,15,16)
InChIKeyYHFSFGALESEMDQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.83
Rot. Bonds4

About 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate

2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate (PubChem CID 15253050) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate
PubChem CID15253050
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H18N2O3S/c1-14(2,3)10-19-20(17,18)13-9-12(15-16-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,15,16)
InChIKeyYHFSFGALESEMDQ-UHFFFAOYSA-N
XLogP2.83
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate?
The IUPAC name of 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate (CID 15253050) is 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate is CC(C)(C)COS(=O)(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate?
The InChIKey is YHFSFGALESEMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2,3)10-19-20(17,18)13-9-12(15-16-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate?
2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate has a molecular weight of 294.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-phenyl-1H-pyrazole-5-sulfonate is sourced from PubChem (CID 15253050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).