2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile

C9H6F3N3 — CID 121210689

IUPAC2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile
SMILESC#CCn1nc(C(F)(F)F)cc1CC#N
InChIInChI=1S/C9H6F3N3/c1-2-5-15-7(3-4-13)6-8(14-15)9(10,11)12/h1,6H,3,5H2
InChIKeyFGYRUHLZNZTRKD-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.60
Rot. Bonds2

About 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile

2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile (PubChem CID 121210689) has the molecular formula C9H6F3N3 and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile
PubChem CID121210689
Molecular FormulaC9H6F3N3
Molecular Weight213.16 g/mol
Exact Mass213.05
IUPAC Name2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile
SMILESC#CCn1nc(C(F)(F)F)cc1CC#N
InChIInChI=1S/C9H6F3N3/c1-2-5-15-7(3-4-13)6-8(14-15)9(10,11)12/h1,6H,3,5H2
InChIKeyFGYRUHLZNZTRKD-UHFFFAOYSA-N
XLogP1.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]ethanamine
CID 121210697
2-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile
CID 121210685
5-cyclopropyl-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
CID 121211730
1,5-diethyl-3-(trifluoromethyl)pyrazole
CID 88973141
1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
CID 121211706
5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole
CID 121210625
1-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylmethanamine
CID 121210709
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537
5-ethyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole
CID 118464187
2-[2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704330
1-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 19623304
2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane
CID 162523541

Frequently Asked Questions

What is the IUPAC name of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile (CID 121210689) is 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile is C#CCn1nc(C(F)(F)F)cc1CC#N.
What is the InChIKey of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile?
The InChIKey is FGYRUHLZNZTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3/c1-2-5-15-7(3-4-13)6-8(14-15)9(10,11)12/h1,6H,3,5H2.
What are the key properties of 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile?
2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile has a molecular weight of 213.16 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-5-yl]acetonitrile is sourced from PubChem (CID 121210689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).