1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione

C15H18F3N3O2 — CID 67817364

IUPAC1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
SMILESCCc1[nH]nc(C(F)(F)F)c1C(=O)C(=CN(C)C)C(=O)C1CC1
InChIInChI=1S/C15H18F3N3O2/c1-4-10-11(14(20-19-10)15(16,17)18)13(23)9(7-21(2)3)12(22)8-5-6-8/h7-8H,4-6H2,1-3H3,(H,19,20)
InChIKeyYRNVRKBMZHGIAC-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.60
Rot. Bonds6

About 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione

1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione (PubChem CID 67817364) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
PubChem CID67817364
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
SMILESCCc1[nH]nc(C(F)(F)F)c1C(=O)C(=CN(C)C)C(=O)C1CC1
InChIInChI=1S/C15H18F3N3O2/c1-4-10-11(14(20-19-10)15(16,17)18)13(23)9(7-21(2)3)12(22)8-5-6-8/h7-8H,4-6H2,1-3H3,(H,19,20)
InChIKeyYRNVRKBMZHGIAC-UHFFFAOYSA-N
XLogP2.60
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione (CID 67817364) is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione is CCc1[nH]nc(C(F)(F)F)c1C(=O)C(=CN(C)C)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
The InChIKey is YRNVRKBMZHGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-4-10-11(14(20-19-10)15(16,17)18)13(23)9(7-21(2)3)12(22)8-5-6-8/h7-8H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione?
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione has a molecular weight of 329.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione is sourced from PubChem (CID 67817364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).