3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid

C25H17ClF3N3O2S — CID 141302204

IUPAC3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2cc(-c3cc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)[nH]n3)ccc21
InChIInChI=1S/C25H17ClF3N3O2S/c26-18-13-32(9-8-23(33)34)21-7-6-15(10-17(18)21)19-12-20(31-30-19)22-11-16(14-4-2-1-3-5-14)24(35-22)25(27,28)29/h1-7,10-13H,8-9H2,(H,30,31)(H,33,34)
InChIKeyCUHIWLIEBCBXAS-UHFFFAOYSA-N
MW515.94 g/mol
LogP7.57
Rot. Bonds6

About 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid

3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 141302204) has the molecular formula C25H17ClF3N3O2S and a molecular weight of 515.94 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid
PubChem CID141302204
Molecular FormulaC25H17ClF3N3O2S
Molecular Weight515.94 g/mol
Exact Mass515.07
IUPAC Name3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2cc(-c3cc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)[nH]n3)ccc21
InChIInChI=1S/C25H17ClF3N3O2S/c26-18-13-32(9-8-23(33)34)21-7-6-15(10-17(18)21)19-12-20(31-30-19)22-11-16(14-4-2-1-3-5-14)24(35-22)25(27,28)29/h1-7,10-13H,8-9H2,(H,30,31)(H,33,34)
InChIKeyCUHIWLIEBCBXAS-UHFFFAOYSA-N
XLogP7.57
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid (CID 141302204) is 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cl)c2cc(-c3cc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)[nH]n3)ccc21.
What is the InChIKey of 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is CUHIWLIEBCBXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O2S/c26-18-13-32(9-8-23(33)34)21-7-6-15(10-17(18)21)19-12-20(31-30-19)22-11-16(14-4-2-1-3-5-14)24(35-22)25(27,28)29/h1-7,10-13H,8-9H2,(H,30,31)(H,33,34).
What are the key properties of 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 515.94 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 141302204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).