N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide

C12H18F3N3O2S — CID 22207713

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C12H18F3N3O2S/c1-2-21(19,20)16-6-3-7-18-10(9-4-5-9)8-11(17-18)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyLBDULGSPYZRDCB-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.11
Rot. Bonds7

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide (PubChem CID 22207713) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide
PubChem CID22207713
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C12H18F3N3O2S/c1-2-21(19,20)16-6-3-7-18-10(9-4-5-9)8-11(17-18)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyLBDULGSPYZRDCB-UHFFFAOYSA-N
XLogP2.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.11
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide (CID 22207713) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide is CCS(=O)(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
The InChIKey is LBDULGSPYZRDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-2-21(19,20)16-6-3-7-18-10(9-4-5-9)8-11(17-18)12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide has a molecular weight of 325.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide is sourced from PubChem (CID 22207713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).