3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C22H21F3N2O3S — CID 70299842

IUPAC3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESC=C(C)c1ccc(-c2c(-c3ccc(S(=O)(=O)CCOC)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3S/c1-14(2)15-4-6-16(7-5-15)19-20(26-27-21(19)22(23,24)25)17-8-10-18(11-9-17)31(28,29)13-12-30-3/h4-11H,1,12-13H2,2-3H3,(H,26,27)
InChIKeyNVLKLXRGUDLOHR-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.22
Rot. Bonds7

About 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole

3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 70299842) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID70299842
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESC=C(C)c1ccc(-c2c(-c3ccc(S(=O)(=O)CCOC)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3S/c1-14(2)15-4-6-16(7-5-15)19-20(26-27-21(19)22(23,24)25)17-8-10-18(11-9-17)31(28,29)13-12-30-3/h4-11H,1,12-13H2,2-3H3,(H,26,27)
InChIKeyNVLKLXRGUDLOHR-UHFFFAOYSA-N
XLogP5.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 70299842) is 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole is C=C(C)c1ccc(-c2c(-c3ccc(S(=O)(=O)CCOC)cc3)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NVLKLXRGUDLOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-14(2)15-4-6-16(7-5-15)19-20(26-27-21(19)22(23,24)25)17-8-10-18(11-9-17)31(28,29)13-12-30-3/h4-11H,1,12-13H2,2-3H3,(H,26,27).
What are the key properties of 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 450.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 70299842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).