N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide

C14H19N3O5S — CID 71148800

IUPACN,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
SMILESCC1=NN(c2ccc(S(=O)(=O)N(C(C)O)C(C)O)cc2)C(=O)C1
InChIInChI=1S/C14H19N3O5S/c1-9-8-14(20)16(15-9)12-4-6-13(7-5-12)23(21,22)17(10(2)18)11(3)19/h4-7,10-11,18-19H,8H2,1-3H3
InChIKeyCOOWIELNOARBLL-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.47
Rot. Bonds5

About N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide

N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide (PubChem CID 71148800) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
PubChem CID71148800
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC NameN,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
SMILESCC1=NN(c2ccc(S(=O)(=O)N(C(C)O)C(C)O)cc2)C(=O)C1
InChIInChI=1S/C14H19N3O5S/c1-9-8-14(20)16(15-9)12-4-6-13(7-5-12)23(21,22)17(10(2)18)11(3)19/h4-7,10-11,18-19H,8H2,1-3H3
InChIKeyCOOWIELNOARBLL-UHFFFAOYSA-N
XLogP0.47
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
1-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-phenylurea
CID 27234834
2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68740039
2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
CID 43084359
1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
CID 168604366
2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
CID 3018280
sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 162368120
2-[4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68739720
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide?
The IUPAC name of N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide (CID 71148800) is N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide is CC1=NN(c2ccc(S(=O)(=O)N(C(C)O)C(C)O)cc2)C(=O)C1.
What is the InChIKey of N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide?
The InChIKey is COOWIELNOARBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-9-8-14(20)16(15-9)12-4-6-13(7-5-12)23(21,22)17(10(2)18)11(3)19/h4-7,10-11,18-19H,8H2,1-3H3.
What are the key properties of N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide?
N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide has a molecular weight of 341.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 71148800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).