5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole

C21H21F3N2O2S — CID 167541244

IUPAC5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H21F3N2O2S/c1-14(2)13-29(27,28)18-10-8-17(9-11-18)26-19(12-20(25-26)21(22,23)24)16-6-4-15(3)5-7-16/h4-12,14H,13H2,1-3H3
InChIKeyBFJZHQBSZKLLTB-UHFFFAOYSA-N
MW422.47 g/mol
LogP5.30
Rot. Bonds5

About 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole

5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 167541244) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID167541244
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H21F3N2O2S/c1-14(2)13-29(27,28)18-10-8-17(9-11-18)26-19(12-20(25-26)21(22,23)24)16-6-4-15(3)5-7-16/h4-12,14H,13H2,1-3H3
InChIKeyBFJZHQBSZKLLTB-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

sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
CID 24754915
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 56833773
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
CID 10389876
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 167541244) is 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)CC(C)C)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is BFJZHQBSZKLLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-14(2)13-29(27,28)18-10-8-17(9-11-18)26-19(12-20(25-26)21(22,23)24)16-6-4-15(3)5-7-16/h4-12,14H,13H2,1-3H3.
What are the key properties of 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole?
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)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 5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167541244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).