5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile

C12H7F5N4S — CID 139697499

IUPAC5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccccc2)c(N)c1SC(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F5N4S/c13-11(14,15)12(16,17)22-9-8(6-18)20-21(10(9)19)7-4-2-1-3-5-7/h1-5H,19H2
InChIKeyNZNWVKGXDSRDSI-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.57
Rot. Bonds3

About 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile

5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile (PubChem CID 139697499) has the molecular formula C12H7F5N4S and a molecular weight of 334.27 g/mol. Its IUPAC name is 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile
PubChem CID139697499
Molecular FormulaC12H7F5N4S
Molecular Weight334.27 g/mol
Exact Mass334.03
IUPAC Name5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccccc2)c(N)c1SC(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F5N4S/c13-11(14,15)12(16,17)22-9-8(6-18)20-21(10(9)19)7-4-2-1-3-5-7/h1-5H,19H2
InChIKeyNZNWVKGXDSRDSI-UHFFFAOYSA-N
XLogP3.57
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile (CID 139697499) is 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile is N#Cc1nn(-c2ccccc2)c(N)c1SC(F)(F)C(F)(F)F.
What is the InChIKey of 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile?
The InChIKey is NZNWVKGXDSRDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N4S/c13-11(14,15)12(16,17)22-9-8(6-18)20-21(10(9)19)7-4-2-1-3-5-7/h1-5H,19H2.
What are the key properties of 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile?
5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile has a molecular weight of 334.27 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile is sourced from PubChem (CID 139697499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).