1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile

C14H12F3N3O2S — CID 1478629

IUPAC1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1ccccc1CS(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H12F3N3O2S/c1-9-5-3-4-6-10(9)8-23(21,22)13-11(7-18)12(14(15,16)17)19-20(13)2/h3-6H,8H2,1-2H3
InChIKeyKAJOJVFXTPGOKX-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.59
Rot. Bonds3

About 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1478629) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1478629
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1ccccc1CS(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H12F3N3O2S/c1-9-5-3-4-6-10(9)8-23(21,22)13-11(7-18)12(14(15,16)17)19-20(13)2/h3-6H,8H2,1-2H3
InChIKeyKAJOJVFXTPGOKX-UHFFFAOYSA-N
XLogP2.59
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 55235580
5-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 2775266
1,3-dimethyl-5-[methyl-[(2-methylphenyl)methyl]amino]pyrazole-4-carbonitrile
CID 63753001
2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile
CID 134695126
N-(2-cyanopropan-2-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110406269
5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
CID 99801676
1-methyl-3-(trifluoromethyl)indazole
CID 83446574
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 159828383
[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate
CID 1478821
2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
CID 135995133
N-cyclopropyl-N-methyl-1-(2-methylphenyl)methanesulfonamide
CID 110726778
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57364445

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1478629) is 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cc1ccccc1CS(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is KAJOJVFXTPGOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-9-5-3-4-6-10(9)8-23(21,22)13-11(7-18)12(14(15,16)17)19-20(13)2/h3-6H,8H2,1-2H3.
What are the key properties of 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 343.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).