2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H9F3N4 — CID 86612653

IUPAC2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1cnn(C(C#N)(C#N)CCC(F)(F)F)c1
InChIInChI=1S/C10H9F3N4/c1-8-4-16-17(5-8)9(6-14,7-15)2-3-10(11,12)13/h4-5H,2-3H2,1H3
InChIKeyUPQOYNGYIRQZIW-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.28
Rot. Bonds3

About 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612653) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612653
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC Name2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1cnn(C(C#N)(C#N)CCC(F)(F)F)c1
InChIInChI=1S/C10H9F3N4/c1-8-4-16-17(5-8)9(6-14,7-15)2-3-10(11,12)13/h4-5H,2-3H2,1H3
InChIKeyUPQOYNGYIRQZIW-UHFFFAOYSA-N
XLogP2.28
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612653) is 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile is Cc1cnn(C(C#N)(C#N)CCC(F)(F)F)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is UPQOYNGYIRQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c1-8-4-16-17(5-8)9(6-14,7-15)2-3-10(11,12)13/h4-5H,2-3H2,1H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 242.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).