(E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid

C23H14ClF3N2O2S — CID 59632133

IUPAC(E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C23H14ClF3N2O2S/c24-16-3-1-2-4-17(16)29-18(13-21(28-29)23(25,26)27)20-11-10-19(32-20)15-8-5-14(6-9-15)7-12-22(30)31/h1-13H,(H,30,31)/b12-7+
InChIKeyCUXVUUQNKAROKG-KPKJPENVSA-N
MW474.89 g/mol
LogP7.04
Rot. Bonds5

About (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 59632133) has the molecular formula C23H14ClF3N2O2S and a molecular weight of 474.89 g/mol. Its IUPAC name is (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID59632133
Molecular FormulaC23H14ClF3N2O2S
Molecular Weight474.89 g/mol
Exact Mass474.04
IUPAC Name(E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C23H14ClF3N2O2S/c24-16-3-1-2-4-17(16)29-18(13-21(28-29)23(25,26)27)20-11-10-19(32-20)15-8-5-14(6-9-15)7-12-22(30)31/h1-13H,(H,30,31)/b12-7+
InChIKeyCUXVUUQNKAROKG-KPKJPENVSA-N
XLogP7.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.89
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59632482
2-[3-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59631666
2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59631739
2-[3-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid
CID 59632178
2-[4-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59632191
3-[4-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propanoic acid
CID 59632236
3-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]benzoic acid
CID 59632362
1-(2-Chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole
CID 59632611
2-[1-(2-Chlorophenyl)-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59632624
3-[3-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propanoic acid
CID 59632831
4-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]benzoic acid
CID 59633144
(4-{5-[2-(2-Chloro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-thiophen-2-yl}-3-methylphenyl)-acetic acid
CID 59633213

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid (CID 59632133) is (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1.
What is the InChIKey of (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is CUXVUUQNKAROKG-KPKJPENVSA-N. The full InChI is InChI=1S/C23H14ClF3N2O2S/c24-16-3-1-2-4-17(16)29-18(13-21(28-29)23(25,26)27)20-11-10-19(32-20)15-8-5-14(6-9-15)7-12-22(30)31/h1-13H,(H,30,31)/b12-7+.
What are the key properties of (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 474.89 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59632133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).