2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile

C8H8F3N3S — CID 144600644

IUPAC2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile
SMILESCC(S)n1cc(CC#N)c(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N3S/c1-5(15)14-4-6(2-3-12)7(13-14)8(9,10)11/h4-5,15H,2H2,1H3
InChIKeySSBQRTCTGGUOKT-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.42
Rot. Bonds2

About 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile

2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile (PubChem CID 144600644) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile
PubChem CID144600644
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC Name2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile
SMILESCC(S)n1cc(CC#N)c(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N3S/c1-5(15)14-4-6(2-3-12)7(13-14)8(9,10)11/h4-5,15H,2H2,1H3
InChIKeySSBQRTCTGGUOKT-UHFFFAOYSA-N
XLogP2.42
TPSA41.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyclopropylethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 129128446
4-[[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]morpholine
CID 129128460
1-methyl-4-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
CID 146626732
2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118704436
1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 121213415
2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 131054376
1,4-diethyl-3-(trifluoromethyl)pyrazole
CID 155736271
5-(cyanomethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106427
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 143431716
2-[5-amino-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130663375
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
CID 83675743

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile (CID 144600644) is 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile is CC(S)n1cc(CC#N)c(C(F)(F)F)n1.
What is the InChIKey of 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
The InChIKey is SSBQRTCTGGUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c1-5(15)14-4-6(2-3-12)7(13-14)8(9,10)11/h4-5,15H,2H2,1H3.
What are the key properties of 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile?
2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile has a molecular weight of 235.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-sulfanylethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 144600644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).