2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H11F3N4 — CID 89240882

IUPAC2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESC#CCn1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C13H11F3N4/c1-2-5-20-8-11(7-19-20)6-12(9-17,10-18)3-4-13(14,15)16/h1,7-8H,3-6H2
InChIKeyLMTYGJHUBFTMGO-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.43
Rot. Bonds5

About 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89240882) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89240882
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESC#CCn1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C13H11F3N4/c1-2-5-20-8-11(7-19-20)6-12(9-17,10-18)3-4-13(14,15)16/h1,7-8H,3-6H2
InChIKeyLMTYGJHUBFTMGO-UHFFFAOYSA-N
XLogP2.43
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89240882) is 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is C#CCn1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1.
What is the InChIKey of 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is LMTYGJHUBFTMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-2-5-20-8-11(7-19-20)6-12(9-17,10-18)3-4-13(14,15)16/h1,7-8H,3-6H2.
What are the key properties of 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 280.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-prop-2-ynylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89240882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).