N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide

C12H10ClN3O3S — CID 62913782

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(C#CCO)ccc1Cl)c1cn[nH]c1
InChIInChI=1S/C12H10ClN3O3S/c13-11-4-3-9(2-1-5-17)6-12(11)16-20(18,19)10-7-14-15-8-10/h3-4,6-8,16-17H,5H2,(H,14,15)
InChIKeyYTDKGGBRRYFSIE-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.21
Rot. Bonds3

About N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide (PubChem CID 62913782) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
PubChem CID62913782
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(C#CCO)ccc1Cl)c1cn[nH]c1
InChIInChI=1S/C12H10ClN3O3S/c13-11-4-3-9(2-1-5-17)6-12(11)16-20(18,19)10-7-14-15-8-10/h3-4,6-8,16-17H,5H2,(H,14,15)
InChIKeyYTDKGGBRRYFSIE-UHFFFAOYSA-N
XLogP1.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.21
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-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 54937492
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 81280632
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1H-pyrazole-4-sulfonamide
CID 60917439
N-(2,4-dichlorophenyl)-1H-pyrazole-4-sulfonamide
CID 47267509
N-(2-chloro-5-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 61248781
N-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-4-sulfonamide
CID 54937402
N-(2-chloro-4-iodophenyl)-1H-pyrazole-4-sulfonamide
CID 47364015
N-(2-bromo-5-chlorophenyl)-1H-pyrazole-4-sulfonamide
CID 81274575
N-(4-chloro-2,5-dimethoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 60912014
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-4-sulfonamide
CID 47363917

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide (CID 62913782) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide is O=S(=O)(Nc1cc(C#CCO)ccc1Cl)c1cn[nH]c1.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is YTDKGGBRRYFSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-11-4-3-9(2-1-5-17)6-12(11)16-20(18,19)10-7-14-15-8-10/h3-4,6-8,16-17H,5H2,(H,14,15).
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 311.75 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 62913782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).