2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C14H16BrF3N4 — CID 86612648

IUPAC2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Br
InChIInChI=1S/C14H16BrF3N4/c1-12(2,3)11-10(15)6-22(21-11)9-13(7-19,8-20)4-5-14(16,17)18/h6H,4-5,9H2,1-3H3
InChIKeyNKOLHVAECMXJPE-UHFFFAOYSA-N
MW377.21 g/mol
LogP4.32
Rot. Bonds4

About 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612648) has the molecular formula C14H16BrF3N4 and a molecular weight of 377.21 g/mol. Its IUPAC name is 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612648
Molecular FormulaC14H16BrF3N4
Molecular Weight377.21 g/mol
Exact Mass376.05
IUPAC Name2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Br
InChIInChI=1S/C14H16BrF3N4/c1-12(2,3)11-10(15)6-22(21-11)9-13(7-19,8-20)4-5-14(16,17)18/h6H,4-5,9H2,1-3H3
InChIKeyNKOLHVAECMXJPE-UHFFFAOYSA-N
XLogP4.32
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612648) is 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Br.
What is the InChIKey of 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is NKOLHVAECMXJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N4/c1-12(2,3)11-10(15)6-22(21-11)9-13(7-19,8-20)4-5-14(16,17)18/h6H,4-5,9H2,1-3H3.
What are the key properties of 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 377.21 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-tert-butylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).