1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride

C10H14ClF3N2O2S — CID 114827569

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESCn1cc(C(C(F)(F)F)S(=O)(=O)Cl)c(C(C)(C)C)n1
InChIInChI=1S/C10H14ClF3N2O2S/c1-9(2,3)7-6(5-16(4)15-7)8(10(12,13)14)19(11,17)18/h5,8H,1-4H3
InChIKeyHONNORAWIWOGRI-UHFFFAOYSA-N
MW318.75 g/mol
LogP2.89
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 114827569) has the molecular formula C10H14ClF3N2O2S and a molecular weight of 318.75 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride
PubChem CID114827569
Molecular FormulaC10H14ClF3N2O2S
Molecular Weight318.75 g/mol
Exact Mass318.04
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESCn1cc(C(C(F)(F)F)S(=O)(=O)Cl)c(C(C)(C)C)n1
InChIInChI=1S/C10H14ClF3N2O2S/c1-9(2,3)7-6(5-16(4)15-7)8(10(12,13)14)19(11,17)18/h5,8H,1-4H3
InChIKeyHONNORAWIWOGRI-UHFFFAOYSA-N
XLogP2.89
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride (CID 114827569) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride is Cn1cc(C(C(F)(F)F)S(=O)(=O)Cl)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is HONNORAWIWOGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2O2S/c1-9(2,3)7-6(5-16(4)15-7)8(10(12,13)14)19(11,17)18/h5,8H,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 318.75 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 114827569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).