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

C18H25F3N2OS — CID 143533767

IUPACheptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.CCCCCCC
InChIInChI=1S/C11H9F3N2OS.C7H16/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/h3-5H,1-2H3;3-7H2,1-2H3
InChIKeyMMIBHULBPQRKEA-UHFFFAOYSA-N
MW374.47 g/mol
LogP6.35
Rot. Bonds6

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

heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone (PubChem CID 143533767) has the molecular formula C18H25F3N2OS and a molecular weight of 374.47 g/mol. Its IUPAC name is heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Nameheptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone
PubChem CID143533767
Molecular FormulaC18H25F3N2OS
Molecular Weight374.47 g/mol
Exact Mass374.16
IUPAC Nameheptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.CCCCCCC
InChIInChI=1S/C11H9F3N2OS.C7H16/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/h3-5H,1-2H3;3-7H2,1-2H3
InChIKeyMMIBHULBPQRKEA-UHFFFAOYSA-N
XLogP6.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
The IUPAC name of heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone (CID 143533767) is heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
The canonical SMILES for heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.CCCCCCC.
What is the InChIKey of heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
The InChIKey is MMIBHULBPQRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS.C7H16/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/h3-5H,1-2H3;3-7H2,1-2H3.
What are the key properties of heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone has a molecular weight of 374.47 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 143533767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).