2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile

C7H6F3N3O2S — CID 67225702

IUPAC2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C7H6F3N3O2S/c8-7(9,10)6-1-3-13(12-6)5-16(14,15)4-2-11/h1,3H,4-5H2
InChIKeySPVDINQRPPDBST-UHFFFAOYSA-N
MW253.20 g/mol
LogP0.80
Rot. Bonds3

About 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile

2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile (PubChem CID 67225702) has the molecular formula C7H6F3N3O2S and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile
PubChem CID67225702
Molecular FormulaC7H6F3N3O2S
Molecular Weight253.20 g/mol
Exact Mass253.01
IUPAC Name2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C7H6F3N3O2S/c8-7(9,10)6-1-3-13(12-6)5-16(14,15)4-2-11/h1,3H,4-5H2
InChIKeySPVDINQRPPDBST-UHFFFAOYSA-N
XLogP0.80
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile (CID 67225702) is 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile is N#CCS(=O)(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile?
The InChIKey is SPVDINQRPPDBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2S/c8-7(9,10)6-1-3-13(12-6)5-16(14,15)4-2-11/h1,3H,4-5H2.
What are the key properties of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile?
2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile has a molecular weight of 253.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)pyrazol-1-yl]methylsulfonyl]acetonitrile is sourced from PubChem (CID 67225702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).