N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide

C23H21F3N4O4S — CID 67111148

IUPACN-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O4S/c1-2-30-21(34-19-8-6-16(12-27)7-9-19)11-20(28-30)17-4-3-5-18(10-17)22(13-33-14-22)29-35(31,32)15-23(24,25)26/h3-11,29H,2,13-15H2,1H3
InChIKeyUQBRZYSVCNBFLT-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.94
Rot. Bonds8

About N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide

N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 67111148) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID67111148
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC NameN-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O4S/c1-2-30-21(34-19-8-6-16(12-27)7-9-19)11-20(28-30)17-4-3-5-18(10-17)22(13-33-14-22)29-35(31,32)15-23(24,25)26/h3-11,29H,2,13-15H2,1H3
InChIKeyUQBRZYSVCNBFLT-UHFFFAOYSA-N
XLogP3.94
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide (CID 67111148) is N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is UQBRZYSVCNBFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-2-30-21(34-19-8-6-16(12-27)7-9-19)11-20(28-30)17-4-3-5-18(10-17)22(13-33-14-22)29-35(31,32)15-23(24,25)26/h3-11,29H,2,13-15H2,1H3.
What are the key properties of N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 506.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 67111148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).