4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile

C5H4FN3OS — CID 140986075

IUPAC4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1S(=O)CF
InChIInChI=1S/C5H4FN3OS/c6-3-11(10)5-2-8-9-4(5)1-7/h2H,3H2,(H,8,9)
InChIKeyRXQPWQDVDFRAHP-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.32
Rot. Bonds2

About 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile

4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile (PubChem CID 140986075) has the molecular formula C5H4FN3OS and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile
PubChem CID140986075
Molecular FormulaC5H4FN3OS
Molecular Weight173.17 g/mol
Exact Mass173.01
IUPAC Name4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1S(=O)CF
InChIInChI=1S/C5H4FN3OS/c6-3-11(10)5-2-8-9-4(5)1-7/h2H,3H2,(H,8,9)
InChIKeyRXQPWQDVDFRAHP-UHFFFAOYSA-N
XLogP0.32
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile (CID 140986075) is 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile is N#Cc1[nH]ncc1S(=O)CF.
What is the InChIKey of 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile?
The InChIKey is RXQPWQDVDFRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN3OS/c6-3-11(10)5-2-8-9-4(5)1-7/h2H,3H2,(H,8,9).
What are the key properties of 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile?
4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfinyl)-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 140986075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).