N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide

C13H20F3N3O2S — CID 71807777

IUPACN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C13H20F3N3O2S/c1-2-3-8-22(20,21)17-6-7-19-11(10-4-5-10)9-12(18-19)13(14,15)16/h9-10,17H,2-8H2,1H3
InChIKeyNCRQNYLNKCBBKL-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.50
Rot. Bonds8

About N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide

N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide (PubChem CID 71807777) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide
PubChem CID71807777
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC NameN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C13H20F3N3O2S/c1-2-3-8-22(20,21)17-6-7-19-11(10-4-5-10)9-12(18-19)13(14,15)16/h9-10,17H,2-8H2,1H3
InChIKeyNCRQNYLNKCBBKL-UHFFFAOYSA-N
XLogP2.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide (CID 71807777) is N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide?
The InChIKey is NCRQNYLNKCBBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-2-3-8-22(20,21)17-6-7-19-11(10-4-5-10)9-12(18-19)13(14,15)16/h9-10,17H,2-8H2,1H3.
What are the key properties of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide?
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide has a molecular weight of 339.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]butane-1-sulfonamide is sourced from PubChem (CID 71807777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).