5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole

C9H11F2IN2S — CID 54133268

IUPAC5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole
SMILESCc1nn(C)c(SCCC=C(F)F)c1I
InChIInChI=1S/C9H11F2IN2S/c1-6-8(12)9(14(2)13-6)15-5-3-4-7(10)11/h4H,3,5H2,1-2H3
InChIKeyNVVVUNGHYOZDIE-UHFFFAOYSA-N
MW344.17 g/mol
LogP3.60
Rot. Bonds4

About 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole

5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole (PubChem CID 54133268) has the molecular formula C9H11F2IN2S and a molecular weight of 344.17 g/mol. Its IUPAC name is 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole
PubChem CID54133268
Molecular FormulaC9H11F2IN2S
Molecular Weight344.17 g/mol
Exact Mass343.97
IUPAC Name5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole
SMILESCc1nn(C)c(SCCC=C(F)F)c1I
InChIInChI=1S/C9H11F2IN2S/c1-6-8(12)9(14(2)13-6)15-5-3-4-7(10)11/h4H,3,5H2,1-2H3
InChIKeyNVVVUNGHYOZDIE-UHFFFAOYSA-N
XLogP3.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylpropane-1-thiol
CID 46175005
5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole
CID 21850411
5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazol-4-amine
CID 21850432
5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole-4-carbonitrile
CID 21850651
1-Methyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazole
CID 53716391
4-(Bromomethyl)-5-ethylsulfanyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 57579708
1-Methyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356384
1-Butyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356407
4-(Bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
CID 59739602
1-Methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
CID 91084070
1,5-Dimethyl-3-(trifluoromethylsulfanyl)pyrazole
CID 118466350
3-Methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 122480622

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole?
The IUPAC name of 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole (CID 54133268) is 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole?
The canonical SMILES for 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole is Cc1nn(C)c(SCCC=C(F)F)c1I.
What is the InChIKey of 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole?
The InChIKey is NVVVUNGHYOZDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2IN2S/c1-6-8(12)9(14(2)13-6)15-5-3-4-7(10)11/h4H,3,5H2,1-2H3.
What are the key properties of 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole?
5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole has a molecular weight of 344.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole is sourced from PubChem (CID 54133268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).