2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C14H16ClF3N4 — CID 86612649

IUPAC2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Cl
InChIInChI=1S/C14H16ClF3N4/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
InChIKeyRICRFBSLRSBCEE-UHFFFAOYSA-N
MW332.76 g/mol
LogP4.21
Rot. Bonds4

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

2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612649) has the molecular formula C14H16ClF3N4 and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612649
Molecular FormulaC14H16ClF3N4
Molecular Weight332.76 g/mol
Exact Mass332.10
IUPAC Name2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Cl
InChIInChI=1S/C14H16ClF3N4/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
InChIKeyRICRFBSLRSBCEE-UHFFFAOYSA-N
XLogP4.21
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612649) is 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is RICRFBSLRSBCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4/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-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 332.76 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-chloropyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).