2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile

C7H4F3N3O — CID 122240567

IUPAC2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)6(14)5-3-12-13(4-5)2-1-11/h3-4H,2H2
InChIKeyYCNIZOGPMAJKCH-UHFFFAOYSA-N
MW203.12 g/mol
LogP1.15
Rot. Bonds2

About 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile

2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile (PubChem CID 122240567) has the molecular formula C7H4F3N3O and a molecular weight of 203.12 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
PubChem CID122240567
Molecular FormulaC7H4F3N3O
Molecular Weight203.12 g/mol
Exact Mass203.03
IUPAC Name2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)6(14)5-3-12-13(4-5)2-1-11/h3-4H,2H2
InChIKeyYCNIZOGPMAJKCH-UHFFFAOYSA-N
XLogP1.15
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile (CID 122240567) is 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile is N#CCn1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile?
The InChIKey is YCNIZOGPMAJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O/c8-7(9,10)6(14)5-3-12-13(4-5)2-1-11/h3-4H,2H2.
What are the key properties of 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile?
2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile has a molecular weight of 203.12 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 122240567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).