5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile

C10H11F5N4 — CID 139697487

IUPAC5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(C(F)(F)C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C10H11F5N4/c1-8(2,3)19-7(17)5(4-16)6(18-19)9(11,12)10(13,14)15/h17H2,1-3H3
InChIKeyXRDZFAWZJRFZMD-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.75
Rot. Bonds1

About 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile

5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile (PubChem CID 139697487) has the molecular formula C10H11F5N4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
PubChem CID139697487
Molecular FormulaC10H11F5N4
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(C(F)(F)C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C10H11F5N4/c1-8(2,3)19-7(17)5(4-16)6(18-19)9(11,12)10(13,14)15/h17H2,1-3H3
InChIKeyXRDZFAWZJRFZMD-UHFFFAOYSA-N
XLogP2.75
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.75
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-4-cyano-1-methyl-1H-pyrazole-3-acetonitrile
CID 734486
5-(2,2-dimethylhydrazinyl)-1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole
CID 536804
1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-5-amine
CID 22101084
1,4-dimethyl-3-(pentafluoroethyl)-1H-pyrazole-5-amine
CID 58542574
5-Amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100763218
1-(tert-butyl)-3-(3,3-difluorocyclobutyl)-4-methyl-1H-pyrazol-5-amine
CID 169169557
5-(3,3-Difluorocyclobutyl)-4-methyl-2-(trifluoromethyl)pyrazol-3-amine
CID 178936868
5-Amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile
CID 899884
5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile
CID 130017493
1-Methyl-4-propyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 33783366
5-Amino-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 46941571
5-Amino-1-pentyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100763414

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile (CID 139697487) is 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile is CC(C)(C)n1nc(C(F)(F)C(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is XRDZFAWZJRFZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N4/c1-8(2,3)19-7(17)5(4-16)6(18-19)9(11,12)10(13,14)15/h17H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 282.22 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 139697487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).