N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide

C12H20F3N3O2S — CID 22207672

IUPACN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H20F3N3O2S/c1-3-4-8-21(19,20)16-6-5-7-18-10(2)9-11(17-18)12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyZBXSEZHHGNTBAU-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.32
Rot. Bonds8

About N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide (PubChem CID 22207672) has the molecular formula C12H20F3N3O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
PubChem CID22207672
Molecular FormulaC12H20F3N3O2S
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H20F3N3O2S/c1-3-4-8-21(19,20)16-6-5-7-18-10(2)9-11(17-18)12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyZBXSEZHHGNTBAU-UHFFFAOYSA-N
XLogP2.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide (CID 22207672) is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide?
The InChIKey is ZBXSEZHHGNTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2S/c1-3-4-8-21(19,20)16-6-5-7-18-10(2)9-11(17-18)12(13,14)15/h9,16H,3-8H2,1-2H3.
What are the key properties of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide?
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide has a molecular weight of 327.37 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide is sourced from PubChem (CID 22207672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).