sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate

C11H11N2NaO4S — CID 87143404

IUPACsodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate
SMILESO=c1cc(-c2ccccc2)[nH]n1CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H12N2O4S.Na/c14-11-8-10(9-4-2-1-3-5-9)12-13(11)6-7-18(15,16)17;/h1-5,8,12H,6-7H2,(H,15,16,17);/q;+1/p-1
InChIKeyQTVSYCGNGBVPFN-UHFFFAOYSA-M
MW290.28 g/mol
LogP-2.61
Rot. Bonds4

About sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate

sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate (PubChem CID 87143404) has the molecular formula C11H11N2NaO4S and a molecular weight of 290.28 g/mol. Its IUPAC name is sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate
PubChem CID87143404
Molecular FormulaC11H11N2NaO4S
Molecular Weight290.28 g/mol
Exact Mass290.03
IUPAC Namesodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate
SMILESO=c1cc(-c2ccccc2)[nH]n1CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H12N2O4S.Na/c14-11-8-10(9-4-2-1-3-5-9)12-13(11)6-7-18(15,16)17;/h1-5,8,12H,6-7H2,(H,15,16,17);/q;+1/p-1
InChIKeyQTVSYCGNGBVPFN-UHFFFAOYSA-M
XLogP-2.61
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 123990470
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 146590656
S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
CID 147081201
1-Hexyl-3-phenyl-5-pyrazolone
CID 91524078
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 51054868
2-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322783
2-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322784
1-isopropyl-3-phenyl-1H-pyrazol-5-ol
CID 17884870
(3-oxo-1H-pyrazol-2-yl)-phenylmethanesulfonic acid
CID 20436270

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate?
The IUPAC name of sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate (CID 87143404) is sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate is O=c1cc(-c2ccccc2)[nH]n1CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate?
The InChIKey is QTVSYCGNGBVPFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O4S.Na/c14-11-8-10(9-4-2-1-3-5-9)12-13(11)6-7-18(15,16)17;/h1-5,8,12H,6-7H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate?
sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate has a molecular weight of 290.28 g/mol, XLogP of -2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonate is sourced from PubChem (CID 87143404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).