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

C8H9N3S — CID 105438267

IUPAC2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1cnn(C2CSC2)c1
InChIInChI=1S/C8H9N3S/c9-2-1-7-3-10-11(4-7)8-5-12-6-8/h3-4,8H,1,5-6H2
InChIKeyOXJAWTKNPBTNBE-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.24
Rot. Bonds2

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

2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile (PubChem CID 105438267) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile
PubChem CID105438267
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1cnn(C2CSC2)c1
InChIInChI=1S/C8H9N3S/c9-2-1-7-3-10-11(4-7)8-5-12-6-8/h3-4,8H,1,5-6H2
InChIKeyOXJAWTKNPBTNBE-UHFFFAOYSA-N
XLogP1.24
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]acetonitrile
CID 105473093
2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
CID 84733617
2-[1-(1-ethylpiperidin-3-yl)pyrazol-4-yl]acetonitrile
CID 105473088
[1-(thian-3-yl)pyrazol-4-yl]methanamine
CID 105451016
3-[1-(thiolan-3-yl)pyrazol-4-yl]propan-1-amine
CID 105465402
2-[1-(thian-3-yl)pyrazol-4-yl]ethanol
CID 105466272
1-(thian-4-yl)pyrazole-4-carbonitrile
CID 84733123
2-[3-(1-cyclohexylpyrazol-4-yl)-4-fluorophenyl]acetonitrile
CID 175670119
1-(1-cycloheptylpyrazol-4-yl)-N-methylmethanamine
CID 61272922
2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile
CID 118153261
N-methyl-1-[1-(4-methylcyclohexyl)pyrazol-4-yl]methanamine
CID 64776111
3-(1-cyclopropylpyrazol-4-yl)propan-1-amine
CID 84764974

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile (CID 105438267) is 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile is N#CCc1cnn(C2CSC2)c1.
What is the InChIKey of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile?
The InChIKey is OXJAWTKNPBTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c9-2-1-7-3-10-11(4-7)8-5-12-6-8/h3-4,8H,1,5-6H2.
What are the key properties of 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile?
2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile has a molecular weight of 179.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thietan-3-yl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 105438267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).