5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

C15H15F3N4 — CID 24902916

IUPAC5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1N
InChIInChI=1S/C15H15F3N4/c1-14(2,3)22-13(20)11(8-19)12(21-22)9-4-6-10(7-5-9)15(16,17)18/h4-7H,20H2,1-3H3
InChIKeyQAPWSSBOTPYYHW-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.78
Rot. Bonds1

About 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 24902916) has the molecular formula C15H15F3N4 and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID24902916
Molecular FormulaC15H15F3N4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1N
InChIInChI=1S/C15H15F3N4/c1-14(2,3)22-13(20)11(8-19)12(21-22)9-4-6-10(7-5-9)15(16,17)18/h4-7H,20H2,1-3H3
InChIKeyQAPWSSBOTPYYHW-UHFFFAOYSA-N
XLogP3.78
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 24902916) is 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is CC(C)(C)n1nc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is QAPWSSBOTPYYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4/c1-14(2,3)22-13(20)11(8-19)12(21-22)9-4-6-10(7-5-9)15(16,17)18/h4-7H,20H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 308.31 g/mol, XLogP of 3.78, 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-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 24902916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).