5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide

C12H13FN4S — CID 55243296

IUPAC5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccccc1F
InChIInChI=1S/C12H13FN4S/c1-7-10(11(14)15)12(17(2)16-7)18-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H3,14,15)
InChIKeyFBMXYSDRLRUTQJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.30
Rot. Bonds3

About 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide

5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 55243296) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID55243296
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccccc1F
InChIInChI=1S/C12H13FN4S/c1-7-10(11(14)15)12(17(2)16-7)18-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H3,14,15)
InChIKeyFBMXYSDRLRUTQJ-UHFFFAOYSA-N
XLogP2.30
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559825
1,3,5-Trimethyl-4-phenylsulfanylpyrazole
CID 121011581
1-Methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole
CID 135064294
N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473682
1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478613
[1-Methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
CID 20622980
3-(2,5-Difluorophenyl)-1-methyl-5-methylsulfanylpyrazole
CID 54042889
5-(2,5-Difluorophenyl)-1-methyl-3-methylsulfanylpyrazole
CID 54359689
3-(2,4-Difluorophenyl)-1-methyl-5-(methylsulfanyl)-1H-pyrazole
CID 54395109
[4-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid
CID 55070913
5-(benzylsulphanyl)-1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole
CID 58542570
[5-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid
CID 62402886

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide (CID 55243296) is 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Sc1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is FBMXYSDRLRUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-7-10(11(14)15)12(17(2)16-7)18-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H3,14,15).
What are the key properties of 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide?
5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 264.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 55243296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).