2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile

C13H12F3N3O2 — CID 67779335

IUPAC2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
SMILESCCc1[nH]nc(C(F)(F)F)c1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C13H12F3N3O2/c1-2-8-9(12(19-18-8)13(14,15)16)11(21)7(5-17)10(20)6-3-4-6/h6-7H,2-4H2,1H3,(H,18,19)
InChIKeyZYCOWDCKKVOELV-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.29
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile (PubChem CID 67779335) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
PubChem CID67779335
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
SMILESCCc1[nH]nc(C(F)(F)F)c1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C13H12F3N3O2/c1-2-8-9(12(19-18-8)13(14,15)16)11(21)7(5-17)10(20)6-3-4-6/h6-7H,2-4H2,1H3,(H,18,19)
InChIKeyZYCOWDCKKVOELV-UHFFFAOYSA-N
XLogP2.29
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile (CID 67779335) is 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile is CCc1[nH]nc(C(F)(F)F)c1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile?
The InChIKey is ZYCOWDCKKVOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-8-9(12(19-18-8)13(14,15)16)11(21)7(5-17)10(20)6-3-4-6/h6-7H,2-4H2,1H3,(H,18,19).
What are the key properties of 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile has a molecular weight of 299.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67779335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).