N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide

C13H13N3O3S — CID 107579091

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide
SMILESCc1cc(C#CCO)cc(NS(=O)(=O)c2ccn[nH]2)c1
InChIInChI=1S/C13H13N3O3S/c1-10-7-11(3-2-6-17)9-12(8-10)16-20(18,19)13-4-5-14-15-13/h4-5,7-9,16-17H,6H2,1H3,(H,14,15)
InChIKeyKXZOJCCOYQSYCO-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.86
Rot. Bonds3

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide (PubChem CID 107579091) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide
PubChem CID107579091
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide
SMILESCc1cc(C#CCO)cc(NS(=O)(=O)c2ccn[nH]2)c1
InChIInChI=1S/C13H13N3O3S/c1-10-7-11(3-2-6-17)9-12(8-10)16-20(18,19)13-4-5-14-15-13/h4-5,7-9,16-17H,6H2,1H3,(H,14,15)
InChIKeyKXZOJCCOYQSYCO-UHFFFAOYSA-N
XLogP0.86
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1H-pyrazole-5-sulfonamide
CID 102693734
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclohexanesulfonamide
CID 107579037
N-(3,5-difluorophenyl)-1H-pyrazole-5-sulfonamide
CID 102691589
N-(4,6-dimethyl-2-pyridinyl)-1H-pyrazole-5-sulfonamide
CID 102693474
N-[4-(methylamino)phenyl]-1H-pyrazole-5-sulfonamide
CID 102693540
N-[3-(sulfamoylamino)phenyl]-1H-pyrazole-5-sulfonamide
CID 102692751
3-bromo-5-(1H-pyrazol-5-ylsulfonylamino)benzoic acid
CID 102690909
N-(3-chlorophenyl)-1H-pyrazole-5-sulfonamide
CID 102691568
N-(4-ethylsulfonylphenyl)-1H-pyrazole-5-sulfonamide
CID 102692588
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1H-pyrazole-5-sulfonamide
CID 102693806
N-(2-bromo-5-methyl-4-sulfamoylphenyl)-1H-pyrazole-5-sulfonamide
CID 102691391
N-(4-tert-butylphenyl)-1H-pyrazole-5-sulfonamide
CID 102691460

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide (CID 107579091) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide is Cc1cc(C#CCO)cc(NS(=O)(=O)c2ccn[nH]2)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide?
The InChIKey is KXZOJCCOYQSYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-10-7-11(3-2-6-17)9-12(8-10)16-20(18,19)13-4-5-14-15-13/h4-5,7-9,16-17H,6H2,1H3,(H,14,15).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide has a molecular weight of 291.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 107579091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).