1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone

C14H13ClF3N3O — CID 70791411

IUPAC1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc(C(=O)C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C14H13ClF3N3O/c1-13(2,3)10-7-9(11(22)14(16,17)18)20-21(10)12-8(15)5-4-6-19-12/h4-7H,1-3H3
InChIKeyHJJNQWDWKDYVDE-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.96
Rot. Bonds2

About 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone

1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 70791411) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone
PubChem CID70791411
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc(C(=O)C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C14H13ClF3N3O/c1-13(2,3)10-7-9(11(22)14(16,17)18)20-21(10)12-8(15)5-4-6-19-12/h4-7H,1-3H3
InChIKeyHJJNQWDWKDYVDE-UHFFFAOYSA-N
XLogP3.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone (CID 70791411) is 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cc(C(=O)C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is HJJNQWDWKDYVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c1-13(2,3)10-7-9(11(22)14(16,17)18)20-21(10)12-8(15)5-4-6-19-12/h4-7H,1-3H3.
What are the key properties of 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone?
1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 331.73 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 70791411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).