4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole

C7H7F3N2 — CID 67634288

IUPAC4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole
SMILESC=CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2/c1-2-3-5-4-11-12-6(5)7(8,9)10/h2,4H,1,3H2,(H,11,12)
InChIKeyIKSNAYQHYQHWME-UHFFFAOYSA-N
MW176.14 g/mol
LogP2.16
Rot. Bonds2

About 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole

4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 67634288) has the molecular formula C7H7F3N2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID67634288
Molecular FormulaC7H7F3N2
Molecular Weight176.14 g/mol
Exact Mass176.06
IUPAC Name4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole
SMILESC=CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2/c1-2-3-5-4-11-12-6(5)7(8,9)10/h2,4H,1,3H2,(H,11,12)
InChIKeyIKSNAYQHYQHWME-UHFFFAOYSA-N
XLogP2.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole (CID 67634288) is 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole is C=CCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is IKSNAYQHYQHWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2/c1-2-3-5-4-11-12-6(5)7(8,9)10/h2,4H,1,3H2,(H,11,12).
What are the key properties of 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole?
4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 176.14 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67634288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).