N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide

C12H17ClF3N3O2S — CID 22208736

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H17ClF3N3O2S/c1-2-22(20,21)17-6-3-7-19-10(8-4-5-8)9(13)11(18-19)12(14,15)16/h8,17H,2-7H2,1H3
InChIKeyIZJRJRVOPNBMOX-UHFFFAOYSA-N
MW359.80 g/mol
LogP2.76
Rot. Bonds7

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide (PubChem CID 22208736) has the molecular formula C12H17ClF3N3O2S and a molecular weight of 359.80 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide
PubChem CID22208736
Molecular FormulaC12H17ClF3N3O2S
Molecular Weight359.80 g/mol
Exact Mass359.07
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H17ClF3N3O2S/c1-2-22(20,21)17-6-3-7-19-10(8-4-5-8)9(13)11(18-19)12(14,15)16/h8,17H,2-7H2,1H3
InChIKeyIZJRJRVOPNBMOX-UHFFFAOYSA-N
XLogP2.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 52.76
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-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide (CID 22208736) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide is CCS(=O)(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
The InChIKey is IZJRJRVOPNBMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O2S/c1-2-22(20,21)17-6-3-7-19-10(8-4-5-8)9(13)11(18-19)12(14,15)16/h8,17H,2-7H2,1H3.
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide has a molecular weight of 359.80 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]ethanesulfonamide is sourced from PubChem (CID 22208736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).