3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol

C21H21F3N2O3S — CID 19355926

IUPAC3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)nn(CCCO)c1C(F)(F)F
InChIInChI=1S/C21H21F3N2O3S/c1-14-6-3-4-7-17(14)18-19(15-8-10-16(11-9-15)30(2,28)29)25-26(12-5-13-27)20(18)21(22,23)24/h3-4,6-11,27H,5,12-13H2,1-2H3
InChIKeyXCNPMGBDSZGOHX-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.33
Rot. Bonds6

About 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol

3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (PubChem CID 19355926) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
PubChem CID19355926
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)nn(CCCO)c1C(F)(F)F
InChIInChI=1S/C21H21F3N2O3S/c1-14-6-3-4-7-17(14)18-19(15-8-10-16(11-9-15)30(2,28)29)25-26(12-5-13-27)20(18)21(22,23)24/h3-4,6-11,27H,5,12-13H2,1-2H3
InChIKeyXCNPMGBDSZGOHX-UHFFFAOYSA-N
XLogP4.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914507
1-benzyl-4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355899
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645250
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 18914566
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355315
2-[3-(4-methylsulfonylphenyl)-4-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355366
2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645347

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (CID 19355926) is 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is Cc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)nn(CCCO)c1C(F)(F)F.
What is the InChIKey of 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The InChIKey is XCNPMGBDSZGOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-14-6-3-4-7-17(14)18-19(15-8-10-16(11-9-15)30(2,28)29)25-26(12-5-13-27)20(18)21(22,23)24/h3-4,6-11,27H,5,12-13H2,1-2H3.
What are the key properties of 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol has a molecular weight of 438.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 19355926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).