5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide

C22H19F3N4O2 — CID 4533964

IUPAC5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide
SMILESCC(C)(C)c1[nH]n(-c2ccccc2)c(=O)c1/C(C#N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O2/c1-21(2,3)19-18(20(30)29(28-19)15-7-5-4-6-8-15)17(13-26)27-14-9-11-16(12-10-14)31-22(23,24)25/h4-12,28H,1-3H3/b27-17+
InChIKeyJEIDOXNVDFBZJQ-WPWMEQJKSA-N
MW428.41 g/mol
LogP5.01
Rot. Bonds4

About 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide

5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide (PubChem CID 4533964) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide.

Molecular Properties

Compound Name5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide
PubChem CID4533964
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide
SMILESCC(C)(C)c1[nH]n(-c2ccccc2)c(=O)c1/C(C#N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O2/c1-21(2,3)19-18(20(30)29(28-19)15-7-5-4-6-8-15)17(13-26)27-14-9-11-16(12-10-14)31-22(23,24)25/h4-12,28H,1-3H3/b27-17+
InChIKeyJEIDOXNVDFBZJQ-WPWMEQJKSA-N
XLogP5.01
TPSA83.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide?
The IUPAC name of 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide (CID 4533964) is 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide.
What is the SMILES notation for 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide?
The canonical SMILES for 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide is CC(C)(C)c1[nH]n(-c2ccccc2)c(=O)c1/C(C#N)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide?
The InChIKey is JEIDOXNVDFBZJQ-WPWMEQJKSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-21(2,3)19-18(20(30)29(28-19)15-7-5-4-6-8-15)17(13-26)27-14-9-11-16(12-10-14)31-22(23,24)25/h4-12,28H,1-3H3/b27-17+.
What are the key properties of 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide?
5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide has a molecular weight of 428.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboximidoyl cyanide is sourced from PubChem (CID 4533964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).