ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene

C25H43F3N2OS — CID 143533986

IUPACethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene
SMILESC=CC.CC.CC.CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.CCCCCCC
InChIInChI=1S/C11H9F3N2OS.C7H16.C3H6.2C2H6/c1-6(17)8-3-4-9(18-8)7-5-10(11(12,13)14)16(2)15-7;1-3-5-7-6-4-2;1-3-2;2*1-2/h3-5H,1-2H3;3-7H2,1-2H3;3H,1H2,2H3;2*1-2H3
InChIKeyZOERRWQDSHSJNB-UHFFFAOYSA-N
MW476.69 g/mol
LogP9.59
Rot. Bonds6

About ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene

ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene (PubChem CID 143533986) has the molecular formula C25H43F3N2OS and a molecular weight of 476.69 g/mol. Its IUPAC name is ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene.

Molecular Properties

Compound Nameethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene
PubChem CID143533986
Molecular FormulaC25H43F3N2OS
Molecular Weight476.69 g/mol
Exact Mass476.30
IUPAC Nameethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene
SMILESC=CC.CC.CC.CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.CCCCCCC
InChIInChI=1S/C11H9F3N2OS.C7H16.C3H6.2C2H6/c1-6(17)8-3-4-9(18-8)7-5-10(11(12,13)14)16(2)15-7;1-3-5-7-6-4-2;1-3-2;2*1-2/h3-5H,1-2H3;3-7H2,1-2H3;3H,1H2,2H3;2*1-2H3
InChIKeyZOERRWQDSHSJNB-UHFFFAOYSA-N
XLogP9.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene?
The IUPAC name of ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene (CID 143533986) is ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene.
What is the SMILES notation for ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene?
The canonical SMILES for ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene is C=CC.CC.CC.CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.CCCCCCC.
What is the InChIKey of ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene?
The InChIKey is ZOERRWQDSHSJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS.C7H16.C3H6.2C2H6/c1-6(17)8-3-4-9(18-8)7-5-10(11(12,13)14)16(2)15-7;1-3-5-7-6-4-2;1-3-2;2*1-2/h3-5H,1-2H3;3-7H2,1-2H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene?
ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene has a molecular weight of 476.69 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone;prop-1-ene is sourced from PubChem (CID 143533986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).