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

C23H23F3N4O3S — CID 52913012

IUPACN-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-4-30-21(33-19-10-8-16(14-27)9-11-19)13-20(28-30)17-6-5-7-18(12-17)22(2,3)29-34(31,32)15-23(24,25)26/h5-13,29H,4,15H2,1-3H3
InChIKeyDMNIFVMPXLNIAD-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.95
Rot. Bonds8

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

N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 52913012) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID52913012
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-4-30-21(33-19-10-8-16(14-27)9-11-19)13-20(28-30)17-6-5-7-18(12-17)22(2,3)29-34(31,32)15-23(24,25)26/h5-13,29H,4,15H2,1-3H3
InChIKeyDMNIFVMPXLNIAD-UHFFFAOYSA-N
XLogP4.95
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 52913012) is N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is DMNIFVMPXLNIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-4-30-21(33-19-10-8-16(14-27)9-11-19)13-20(28-30)17-6-5-7-18(12-17)22(2,3)29-34(31,32)15-23(24,25)26/h5-13,29H,4,15H2,1-3H3.
What are the key properties of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 492.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 52913012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).