N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C16H20F3N3O3S — CID 123990470

IUPACN-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1[nH]c(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1=O
InChIInChI=1S/C16H20F3N3O3S/c1-4-22-14(23)9-13(20-22)11-6-5-7-12(8-11)15(2,3)21-26(24,25)10-16(17,18)19/h5-9,20-21H,4,10H2,1-3H3
InChIKeyTWXPNMXHVVZZSV-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.58
Rot. Bonds6

About N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 123990470) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID123990470
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC NameN-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1[nH]c(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1=O
InChIInChI=1S/C16H20F3N3O3S/c1-4-22-14(23)9-13(20-22)11-6-5-7-12(8-11)15(2,3)21-26(24,25)10-16(17,18)19/h5-9,20-21H,4,10H2,1-3H3
InChIKeyTWXPNMXHVVZZSV-UHFFFAOYSA-N
XLogP2.58
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 123990470) is N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1[nH]c(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1=O.
What is the InChIKey of N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is TWXPNMXHVVZZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-4-22-14(23)9-13(20-22)11-6-5-7-12(8-11)15(2,3)21-26(24,25)10-16(17,18)19/h5-9,20-21H,4,10H2,1-3H3.
What are the key properties of N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 391.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 123990470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).