5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate

C14H20N2O4S — CID 173458849

IUPAC5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate
SMILESCC(C)(C)c1cc(-c2ccccc2)n[nH]1.COS(=O)(=O)O
InChIInChI=1S/C13H16N2.CH4O4S/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10;1-5-6(2,3)4/h4-9H,1-3H3,(H,14,15);1H3,(H,2,3,4)
InChIKeyFBAJOGCOPQFFLG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.81
Rot. Bonds2

About 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate

5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate (PubChem CID 173458849) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate.

Molecular Properties

Compound Name5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate
PubChem CID173458849
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate
SMILESCC(C)(C)c1cc(-c2ccccc2)n[nH]1.COS(=O)(=O)O
InChIInChI=1S/C13H16N2.CH4O4S/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10;1-5-6(2,3)4/h4-9H,1-3H3,(H,14,15);1H3,(H,2,3,4)
InChIKeyFBAJOGCOPQFFLG-UHFFFAOYSA-N
XLogP2.81
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[difluoro-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-phenyl-1H-pyrazole
CID 12640729
N-(5-tert-butyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 3288654
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
CID 2774948
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
5-tert-butyl-3-(2-methylphenyl)-1H-pyrazole
CID 118121632
2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]propan-2-amine
CID 83850457
ethane;5-methyl-3-phenyl-1H-pyrazole
CID 144662756
N-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-pyrazole-5-carboxamide
CID 82723163
2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]propan-2-amine
CID 83849137
2-(5-tert-butyl-1H-pyrazol-3-yl)-6-[2-[6-(5-tert-butyl-1H-pyrazol-3-yl)-2-pyridinyl]phenyl]pyridine
CID 159840695
5-(1,1-difluoroethyl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 142088621
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate?
The IUPAC name of 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate (CID 173458849) is 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate.
What is the SMILES notation for 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate?
The canonical SMILES for 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate is CC(C)(C)c1cc(-c2ccccc2)n[nH]1.COS(=O)(=O)O.
What is the InChIKey of 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate?
The InChIKey is FBAJOGCOPQFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.CH4O4S/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10;1-5-6(2,3)4/h4-9H,1-3H3,(H,14,15);1H3,(H,2,3,4).
What are the key properties of 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate?
5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate has a molecular weight of 312.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate is sourced from PubChem (CID 173458849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).