4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine

C12H13F3N4O2S — CID 70985899

IUPAC4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCCCS(=O)(=O)c1cc(C)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H13F3N4O2S/c1-3-6-22(20,21)10-7-8(2)16-11(17-10)19-5-4-9(18-19)12(13,14)15/h4-5,7H,3,6H2,1-2H3
InChIKeyIFVVZIGDSJVEDJ-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.17
Rot. Bonds4

About 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine

4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (PubChem CID 70985899) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
PubChem CID70985899
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Name4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCCCS(=O)(=O)c1cc(C)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H13F3N4O2S/c1-3-6-22(20,21)10-7-8(2)16-11(17-10)19-5-4-9(18-19)12(13,14)15/h4-5,7H,3,6H2,1-2H3
InChIKeyIFVVZIGDSJVEDJ-UHFFFAOYSA-N
XLogP2.17
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methylsulfonyl-4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidine
CID 134202130
1,2,4-Triazolo[1,5-a]pyrimidine, 7-(2-fluoroethylthio)-5-methyl-
CID 605736
5-Methyl-4-methylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 11381217
2-[3-(Trifluoromethyl)-1H-pyrazole-1-yl]-4-[(5-methyl-1,3,4-thiadiazole-2-yl)thio]-6-methylpyrimidine
CID 11394228
4-Methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 21030357
4-Methyl-6-methylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 21030358
5-Methyl-4-methylthio-2-[3-(trifluoromethyl)-1h-pyrazol-1-yl]pyrimidine
CID 21267750
1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonyl chloride
CID 51063957
2-(3-Fluoropyrazol-1-yl)-4-methyl-6-propylsulfonylpyrimidine
CID 57806043
2-(3-Fluoropyrazol-1-yl)-4-methyl-6-pyrimidin-2-ylsulfanylpyrimidine
CID 57806052
2-[3-(Trifluoromethyl)-1H-pyrazole-1-yl]-4-[(pyrimidine-2-yl)thio]-6-methylpyrimidine
CID 70986050
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-methylsulfonylpyrimidin-4-amine
CID 132207431

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (CID 70985899) is 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is CCCS(=O)(=O)c1cc(C)nc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is IFVVZIGDSJVEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-3-6-22(20,21)10-7-8(2)16-11(17-10)19-5-4-9(18-19)12(13,14)15/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 334.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 70985899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).