4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile

C10H13F2N3S — CID 100704046

IUPAC4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile
SMILESCn1cc(CSCCCC#N)c(C(F)F)n1
InChIInChI=1S/C10H13F2N3S/c1-15-6-8(9(14-15)10(11)12)7-16-5-3-2-4-13/h6,10H,2-3,5,7H2,1H3
InChIKeyYAQBZMXQYLQXAD-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.89
Rot. Bonds6

About 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile

4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile (PubChem CID 100704046) has the molecular formula C10H13F2N3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile
PubChem CID100704046
Molecular FormulaC10H13F2N3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile
SMILESCn1cc(CSCCCC#N)c(C(F)F)n1
InChIInChI=1S/C10H13F2N3S/c1-15-6-8(9(14-15)10(11)12)7-16-5-3-2-4-13/h6,10H,2-3,5,7H2,1H3
InChIKeyYAQBZMXQYLQXAD-UHFFFAOYSA-N
XLogP2.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 24993123
3-Difluoromethyl-1,4-dimethylpyrazole
CID 22980781
1-Methyl-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 24993124
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonitrile
CID 24993125
5-(Difluoromethyl)-1-methylpyrazole-4-carbonitrile
CID 24993126
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 57574551
1-Ethyl-3-(trifluoromethyl)-1h-pyrazole-4-carbonitrile
CID 59154399
5-(Difluoromethyl)-1,4-dimethyl-1h-pyrazole
CID 59559820
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 59739568
2-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propane-2-sulfinamide
CID 67351549
3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69024718
5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
CID 69025022

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile?
The IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile (CID 100704046) is 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile.
What is the SMILES notation for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile?
The canonical SMILES for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile is Cn1cc(CSCCCC#N)c(C(F)F)n1.
What is the InChIKey of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile?
The InChIKey is YAQBZMXQYLQXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3S/c1-15-6-8(9(14-15)10(11)12)7-16-5-3-2-4-13/h6,10H,2-3,5,7H2,1H3.
What are the key properties of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile?
4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile has a molecular weight of 245.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile is sourced from PubChem (CID 100704046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).