5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

C15H15F3N4 — CID 10828593

IUPAC5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCC(C)(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C15H15F3N4/c1-14(2,3)12-11(8-19)13(22-21-12)20-10-6-4-9(5-7-10)15(16,17)18/h4-7H,1-3H3,(H2,20,21,22)
InChIKeyXXSMPEVNKSVFJI-UHFFFAOYSA-N
MW308.31 g/mol
LogP4.34
Rot. Bonds2

About 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 10828593) has the molecular formula C15H15F3N4 and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID10828593
Molecular FormulaC15H15F3N4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCC(C)(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C15H15F3N4/c1-14(2,3)12-11(8-19)13(22-21-12)20-10-6-4-9(5-7-10)15(16,17)18/h4-7H,1-3H3,(H2,20,21,22)
InChIKeyXXSMPEVNKSVFJI-UHFFFAOYSA-N
XLogP4.34
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (CID 10828593) is 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is CC(C)(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is XXSMPEVNKSVFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4/c1-14(2,3)12-11(8-19)13(22-21-12)20-10-6-4-9(5-7-10)15(16,17)18/h4-7H,1-3H3,(H2,20,21,22).
What are the key properties of 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 308.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10828593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).