N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide

C13H16ClN3O2S — CID 22207571

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCCn1cc(Cl)cn1
InChIInChI=1S/C13H16ClN3O2S/c14-13-9-15-17(10-13)8-4-7-16-20(18,19)11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2
InChIKeyOKJCLJJRJBRIIS-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.05
Rot. Bonds7

About N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide

N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide (PubChem CID 22207571) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
PubChem CID22207571
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCCn1cc(Cl)cn1
InChIInChI=1S/C13H16ClN3O2S/c14-13-9-15-17(10-13)8-4-7-16-20(18,19)11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2
InChIKeyOKJCLJJRJBRIIS-UHFFFAOYSA-N
XLogP2.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701
N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
CID 16187896
1-benzyl-1H-pyrazole-4-sulfonyl chloride
CID 43531756
1-ethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6470517
1-phenyl-N-(1-pyrazol-1-ylpropan-2-yl)methanesulfonamide
CID 45815676
1-(4-fluorophenyl)-N-(1-pyrazol-1-ylpropan-2-yl)methanesulfonamide
CID 45821824
N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-methylpyrazole-4-sulfonamide
CID 53597714
N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide
CID 84584882
1-ethyl-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 6464964
1-(benzylsulfonyl)-4-chloro-1H-pyrazole
CID 6466723
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-phenylmethanesulfonamide
CID 17375771
1-(4-chloro-2-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanesulfonamide
CID 132416318

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide (CID 22207571) is N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NCCCn1cc(Cl)cn1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
The InChIKey is OKJCLJJRJBRIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-13-9-15-17(10-13)8-4-7-16-20(18,19)11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2.
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 22207571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).