N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide

C21H22F3N3O3S — CID 58806599

IUPACN-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-30-18-11-9-17(10-12-18)27-19(14-20(26-27)21(22,23)24)16-7-5-15(6-8-16)4-3-13-25-31(2,28)29/h5-12,14,25H,3-4,13H2,1-2H3
InChIKeyXVMNJIDKEFHUGF-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.05
Rot. Bonds8

About N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide

N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide (PubChem CID 58806599) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide
PubChem CID58806599
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameN-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-30-18-11-9-17(10-12-18)27-19(14-20(26-27)21(22,23)24)16-7-5-15(6-8-16)4-3-13-25-31(2,28)29/h5-12,14,25H,3-4,13H2,1-2H3
InChIKeyXVMNJIDKEFHUGF-UHFFFAOYSA-N
XLogP4.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide (CID 58806599) is N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCNS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide?
The InChIKey is XVMNJIDKEFHUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-30-18-11-9-17(10-12-18)27-19(14-20(26-27)21(22,23)24)16-7-5-15(6-8-16)4-3-13-25-31(2,28)29/h5-12,14,25H,3-4,13H2,1-2H3.
What are the key properties of N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide?
N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 58806599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).