1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride

C8H4ClF3N4O2S — CID 170969183

IUPAC1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-2-15-16(3-5)7-1-6(8(10,11)12)13-4-14-7/h1-4H
InChIKeyDBMSRLJZCIFSTO-UHFFFAOYSA-N
MW312.66 g/mol
LogP1.61
Rot. Bonds2

About 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride

1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride (PubChem CID 170969183) has the molecular formula C8H4ClF3N4O2S and a molecular weight of 312.66 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride
PubChem CID170969183
Molecular FormulaC8H4ClF3N4O2S
Molecular Weight312.66 g/mol
Exact Mass311.97
IUPAC Name1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-2-15-16(3-5)7-1-6(8(10,11)12)13-4-14-7/h1-4H
InChIKeyDBMSRLJZCIFSTO-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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride (CID 170969183) is 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(-c2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride?
The InChIKey is DBMSRLJZCIFSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-2-15-16(3-5)7-1-6(8(10,11)12)13-4-14-7/h1-4H.
What are the key properties of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride?
1-[6-(trifluoromethyl)pyrimidin-4-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-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 170969183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).