(3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate

C15H12N2O4S — CID 21454029

IUPAC(3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1
InChIInChI=1S/C15H12N2O4S/c18-22(19,20)21-15-13(11-7-3-1-4-8-11)16-17-14(15)12-9-5-2-6-10-12/h1-10H,(H,16,17)(H,18,19,20)
InChIKeyOHPMGIYXBRVIES-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.93
Rot. Bonds4

About (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate

(3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate (PubChem CID 21454029) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate
PubChem CID21454029
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name(3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1
InChIInChI=1S/C15H12N2O4S/c18-22(19,20)21-15-13(11-7-3-1-4-8-11)16-17-14(15)12-9-5-2-6-10-12/h1-10H,(H,16,17)(H,18,19,20)
InChIKeyOHPMGIYXBRVIES-UHFFFAOYSA-N
XLogP2.93
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.93
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-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-4-yl] acetate
CID 141386587
3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid
CID 175412253
4-nitroso-3,5-diphenyl-1H-pyrazole
CID 15566459
4-[[4-[(3,5-diphenyl-1H-pyrazol-4-yl)methyl]phenyl]methyl]-3,5-diphenyl-1H-pyrazole
CID 102040642
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
N-(3,5-diphenyl-1H-pyrazol-4-yl)propanamide
CID 42687176
4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride
CID 175752037
4-ethyl-3-phenyl-5-(4-phenylphenyl)-1H-pyrazole
CID 134304912
2-Biphenylyl Sulfate Potassium Salt
CID 171369906
azulene;sulfuric acid
CID 172847947
3-amino-5-phenyl-1H-pyrazole-4-carbaldehyde
CID 15687152
5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate
CID 173458849

Frequently Asked Questions

What is the IUPAC name of (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate?
The IUPAC name of (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate (CID 21454029) is (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate.
What is the SMILES notation for (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate?
The canonical SMILES for (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate is O=S(=O)(O)Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1.
What is the InChIKey of (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate?
The InChIKey is OHPMGIYXBRVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-22(19,20)21-15-13(11-7-3-1-4-8-11)16-17-14(15)12-9-5-2-6-10-12/h1-10H,(H,16,17)(H,18,19,20).
What are the key properties of (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate?
(3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate has a molecular weight of 316.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diphenyl-1H-pyrazol-4-yl) hydrogen sulfate is sourced from PubChem (CID 21454029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).