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

C13H7F7N4 — CID 12660574

IUPAC5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)C(F)(F)C(F)(F)F)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H7F7N4/c14-11(15,12(16,17)13(18,19)20)9-8(6-21)10(22)24(23-9)7-4-2-1-3-5-7/h1-5H,22H2
InChIKeyYJUKUHPSUGPFKR-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.62
Rot. Bonds3

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

5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 12660574) has the molecular formula C13H7F7N4 and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile
PubChem CID12660574
Molecular FormulaC13H7F7N4
Molecular Weight352.21 g/mol
Exact Mass352.06
IUPAC Name5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)C(F)(F)C(F)(F)F)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H7F7N4/c14-11(15,12(16,17)13(18,19)20)9-8(6-21)10(22)24(23-9)7-4-2-1-3-5-7/h1-5H,22H2
InChIKeyYJUKUHPSUGPFKR-UHFFFAOYSA-N
XLogP3.62
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile (CID 12660574) is 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile is N#Cc1c(C(F)(F)C(F)(F)C(F)(F)F)nn(-c2ccccc2)c1N.
What is the InChIKey of 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is YJUKUHPSUGPFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7N4/c14-11(15,12(16,17)13(18,19)20)9-8(6-21)10(22)24(23-9)7-4-2-1-3-5-7/h1-5H,22H2.
What are the key properties of 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile?
5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 352.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 12660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).