[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone

C14H16ClF3N2O — CID 126456879

IUPAC[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)C2C(/C=C(/Cl)C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C14H16ClF3N2O/c1-7-5-8(2)20(19-7)12(21)11-9(13(11,3)4)6-10(15)14(16,17)18/h5-6,9,11H,1-4H3/b10-6+
InChIKeyVPZIITAWKIWZAW-UXBLZVDNSA-N
MW320.74 g/mol
LogP4.10
Rot. Bonds2

About [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone

[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 126456879) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID126456879
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)C2C(/C=C(/Cl)C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C14H16ClF3N2O/c1-7-5-8(2)20(19-7)12(21)11-9(13(11,3)4)6-10(15)14(16,17)18/h5-6,9,11H,1-4H3/b10-6+
InChIKeyVPZIITAWKIWZAW-UXBLZVDNSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone (CID 126456879) is [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)C2C(/C=C(/Cl)C(F)(F)F)C2(C)C)n1.
What is the InChIKey of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is VPZIITAWKIWZAW-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c1-7-5-8(2)20(19-7)12(21)11-9(13(11,3)4)6-10(15)14(16,17)18/h5-6,9,11H,1-4H3/b10-6+.
What are the key properties of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone?
[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 320.74 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 126456879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).