1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

C15H19F3N4O — CID 49061961

IUPAC1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCC(C)(C)n1ncc(C(=O)N2CCC(C#N)CC2)c1C(F)(F)F
InChIInChI=1S/C15H19F3N4O/c1-14(2,3)22-12(15(16,17)18)11(9-20-22)13(23)21-6-4-10(8-19)5-7-21/h9-10H,4-7H2,1-3H3
InChIKeySOVRDJOGATUOIL-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.03
Rot. Bonds1

About 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (PubChem CID 49061961) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
PubChem CID49061961
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCC(C)(C)n1ncc(C(=O)N2CCC(C#N)CC2)c1C(F)(F)F
InChIInChI=1S/C15H19F3N4O/c1-14(2,3)22-12(15(16,17)18)11(9-20-22)13(23)21-6-4-10(8-19)5-7-21/h9-10H,4-7H2,1-3H3
InChIKeySOVRDJOGATUOIL-UHFFFAOYSA-N
XLogP3.03
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (CID 49061961) is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is CC(C)(C)n1ncc(C(=O)N2CCC(C#N)CC2)c1C(F)(F)F.
What is the InChIKey of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The InChIKey is SOVRDJOGATUOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-14(2,3)22-12(15(16,17)18)11(9-20-22)13(23)21-6-4-10(8-19)5-7-21/h9-10H,4-7H2,1-3H3.
What are the key properties of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile has a molecular weight of 328.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49061961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).