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

C21H15F3IN3O2 — CID 141318663

IUPAC3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3cc(-c4ccc(C(F)(F)F)c(I)c4)n[nH]3)ccc21
InChIInChI=1S/C21H15F3IN3O2/c22-21(23,24)15-3-1-13(10-16(15)25)18-11-17(26-27-18)12-2-4-19-14(9-12)5-7-28(19)8-6-20(29)30/h1-5,7,9-11H,6,8H2,(H,26,27)(H,29,30)
InChIKeyRMUBACNLIZRUAS-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.80
Rot. Bonds5

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

3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid (PubChem CID 141318663) has the molecular formula C21H15F3IN3O2 and a molecular weight of 525.27 g/mol. Its IUPAC name is 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
PubChem CID141318663
Molecular FormulaC21H15F3IN3O2
Molecular Weight525.27 g/mol
Exact Mass525.02
IUPAC Name3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3cc(-c4ccc(C(F)(F)F)c(I)c4)n[nH]3)ccc21
InChIInChI=1S/C21H15F3IN3O2/c22-21(23,24)15-3-1-13(10-16(15)25)18-11-17(26-27-18)12-2-4-19-14(9-12)5-7-28(19)8-6-20(29)30/h1-5,7,9-11H,6,8H2,(H,26,27)(H,29,30)
InChIKeyRMUBACNLIZRUAS-UHFFFAOYSA-N
XLogP5.80
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 89811424
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802802
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoic acid
CID 89811447
3-[4-(1H-indol-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 156012063
3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
CID 46983762
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)pyridin-4-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66802398
3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66802399
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[4-(trifluoromethyl)pyridin-3-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803028
3-[4-[1-(1H-indazol-5-yl)-2-[4-(trifluoromethyl)-3-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803029
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[2-(trifluoromethyl)pyridin-3-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803096
3-[4-[1-(1H-indazol-5-yl)-2-[2-(trifluoromethyl)-3-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803097
(E)-3-[4-[(E)-2-(3-fluoro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803387

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid (CID 141318663) is 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(-c3cc(-c4ccc(C(F)(F)F)c(I)c4)n[nH]3)ccc21.
What is the InChIKey of 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
The InChIKey is RMUBACNLIZRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3IN3O2/c22-21(23,24)15-3-1-13(10-16(15)25)18-11-17(26-27-18)12-2-4-19-14(9-12)5-7-28(19)8-6-20(29)30/h1-5,7,9-11H,6,8H2,(H,26,27)(H,29,30).
What are the key properties of 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid has a molecular weight of 525.27 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[3-iodo-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 141318663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).