1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride

C8H4ClF3N4O2S — CID 51063957

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(-c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-3-14-16(4-5)7-13-2-1-6(15-7)8(10,11)12/h1-4H
InChIKeySADUDBJMXGGXDE-UHFFFAOYSA-N
MW312.66 g/mol
LogP1.61
Rot. Bonds2

About 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride

1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride (PubChem CID 51063957) has the molecular formula C8H4ClF3N4O2S and a molecular weight of 312.66 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride
PubChem CID51063957
Molecular FormulaC8H4ClF3N4O2S
Molecular Weight312.66 g/mol
Exact Mass311.97
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(-c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-3-14-16(4-5)7-13-2-1-6(15-7)8(10,11)12/h1-4H
InChIKeySADUDBJMXGGXDE-UHFFFAOYSA-N
XLogP1.61
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.66
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-N-pyrimidin-2-ylpyrazole-4-sulfonamide
CID 6467341
2-Methylsulfonyl-4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidine
CID 134202130
2-Methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride
CID 18071327
2-Methylpyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride
CID 54593561
5-Methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonyl chloride
CID 14155108
5-Methyl-4-methylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 11381217
2-(1H-Pyrazol-1-yl)-4-(trifluoromethyl)pyrimidine
CID 18174935
4-Pyrazol-1-yl-6-(trifluoromethyl)pyrimidine
CID 18174945
5-(Fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 19833544
5-(Fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonyl chloride
CID 19833545
4-Methyl-6-methylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 21030358
2-[5-(Trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 21105066

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride (CID 51063957) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(-c2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride?
The InChIKey is SADUDBJMXGGXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-3-14-16(4-5)7-13-2-1-6(15-7)8(10,11)12/h1-4H.
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride?
1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride has a molecular weight of 312.66 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 51063957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).