1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole

C21H21F3N2O2S — CID 91663310

IUPAC1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H21F3N2O2S/c1-14(2)13-26-19(12-20(25-26)21(22,23)24)16-9-7-15(8-10-16)17-5-4-6-18(11-17)29(3,27)28/h4-12,14H,13H2,1-3H3
InChIKeyKESJWXSFVLYWPR-UHFFFAOYSA-N
MW422.47 g/mol
LogP5.30
Rot. Bonds5

About 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole

1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 91663310) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID91663310
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H21F3N2O2S/c1-14(2)13-26-19(12-20(25-26)21(22,23)24)16-9-7-15(8-10-16)17-5-4-6-18(11-17)29(3,27)28/h4-12,14H,13H2,1-3H3
InChIKeyKESJWXSFVLYWPR-UHFFFAOYSA-N
XLogP5.30
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Celecoxib
CID 2662
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
Pagibaximab
CID 89792952
1-(2-Chlorophenyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 59632480
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
1-(4-(methylsulfonyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 10362365
5-(4-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11562265
1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
1-(4-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15b)
CID 118855476
3-(4-Fluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15e)
CID 118855479
3-(3,4-Difluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15f)
CID 118855480

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 91663310) is 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole is CC(C)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KESJWXSFVLYWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-14(2)13-26-19(12-20(25-26)21(22,23)24)16-9-7-15(8-10-16)17-5-4-6-18(11-17)29(3,27)28/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole?
1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 422.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 91663310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).