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

C12H13F3N4 — CID 143079580

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCn1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C12H13F3N4/c1-2-19-7-10(6-18-19)5-11(8-16,9-17)3-4-12(13,14)15/h6-7H,2-5H2,1H3
InChIKeyVVPDEKWLBBYLEP-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.82
Rot. Bonds5

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

2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 143079580) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID143079580
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCn1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C12H13F3N4/c1-2-19-7-10(6-18-19)5-11(8-16,9-17)3-4-12(13,14)15/h6-7H,2-5H2,1H3
InChIKeyVVPDEKWLBBYLEP-UHFFFAOYSA-N
XLogP2.82
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 143079580) is 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CCn1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is VVPDEKWLBBYLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-2-19-7-10(6-18-19)5-11(8-16,9-17)3-4-12(13,14)15/h6-7H,2-5H2,1H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 270.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 143079580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).