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

C12H7F5N4 — CID 12660575

IUPAC5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)C(F)(F)F)nn(-c2ccccc2)c1N
InChIInChI=1S/C12H7F5N4/c13-11(14,12(15,16)17)9-8(6-18)10(19)21(20-9)7-4-2-1-3-5-7/h1-5H,19H2
InChIKeyWBMKBKHNHJXKKS-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.98
Rot. Bonds2

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

5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 12660575) has the molecular formula C12H7F5N4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile
PubChem CID12660575
Molecular FormulaC12H7F5N4
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)C(F)(F)F)nn(-c2ccccc2)c1N
InChIInChI=1S/C12H7F5N4/c13-11(14,12(15,16)17)9-8(6-18)10(19)21(20-9)7-4-2-1-3-5-7/h1-5H,19H2
InChIKeyWBMKBKHNHJXKKS-UHFFFAOYSA-N
XLogP2.98
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-3-methyl-1-phenylpyrazole
CID 70801
3-Methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 775688
5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 688685
2-Phenyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine
CID 7130757
5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
CID 81585
1,3-Diphenyl-1H-pyrazol-5-amine
CID 199969
3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
CID 770634
3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine
CID 936840
1H-Pyrazol-5-amine, 3-methyl-1-(4-methylphenyl)-
CID 112855
5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 219858
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
CID 79256
1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 2380354

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile (CID 12660575) is 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile is N#Cc1c(C(F)(F)C(F)(F)F)nn(-c2ccccc2)c1N.
What is the InChIKey of 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is WBMKBKHNHJXKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N4/c13-11(14,12(15,16)17)9-8(6-18)10(19)21(20-9)7-4-2-1-3-5-7/h1-5H,19H2.
What are the key properties of 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile?
5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 302.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 12660575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).