1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C19H16ClF3N2OS2 — CID 143385526

IUPAC1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESC/C=C(\CCl)n1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)=O)c2)s1
InChIInChI=1S/C19H16ClF3N2OS2/c1-3-13(11-20)25-15(10-18(24-25)19(21,22)23)17-8-7-16(27-17)12-5-4-6-14(9-12)28(2)26/h3-10H,11H2,1-2H3/b13-3+
InChIKeyGJJBASUQDBNEBV-QLKAYGNNSA-N
MW444.93 g/mol
LogP6.13
Rot. Bonds5

About 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 143385526) has the molecular formula C19H16ClF3N2OS2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID143385526
Molecular FormulaC19H16ClF3N2OS2
Molecular Weight444.93 g/mol
Exact Mass444.03
IUPAC Name1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESC/C=C(\CCl)n1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)=O)c2)s1
InChIInChI=1S/C19H16ClF3N2OS2/c1-3-13(11-20)25-15(10-18(24-25)19(21,22)23)17-8-7-16(27-17)12-5-4-6-14(9-12)28(2)26/h3-10H,11H2,1-2H3/b13-3+
InChIKeyGJJBASUQDBNEBV-QLKAYGNNSA-N
XLogP6.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 143385526) is 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is C/C=C(\CCl)n1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)=O)c2)s1.
What is the InChIKey of 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is GJJBASUQDBNEBV-QLKAYGNNSA-N. The full InChI is InChI=1S/C19H16ClF3N2OS2/c1-3-13(11-20)25-15(10-18(24-25)19(21,22)23)17-8-7-16(27-17)12-5-4-6-14(9-12)28(2)26/h3-10H,11H2,1-2H3/b13-3+.
What are the key properties of 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 444.93 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 143385526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).