(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid

C15H10F3N3O2 — CID 172609517

IUPAC(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2[nH]c(-n3cc(C(F)(F)F)cn3)cc2c1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)11-7-19-21(8-11)13-6-10-5-9(2-4-14(22)23)1-3-12(10)20-13/h1-8,20H,(H,22,23)/b4-2+
InChIKeyJXLQMRHPSNMCGR-DUXPYHPUSA-N
MW321.26 g/mol
LogP3.47
Rot. Bonds3

About (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid

(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid (PubChem CID 172609517) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid
PubChem CID172609517
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2[nH]c(-n3cc(C(F)(F)F)cn3)cc2c1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)11-7-19-21(8-11)13-6-10-5-9(2-4-14(22)23)1-3-12(10)20-13/h1-8,20H,(H,22,23)/b4-2+
InChIKeyJXLQMRHPSNMCGR-DUXPYHPUSA-N
XLogP3.47
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid
CID 172609497
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenol
CID 174706601
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid (CID 172609517) is (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2[nH]c(-n3cc(C(F)(F)F)cn3)cc2c1.
What is the InChIKey of (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid?
The InChIKey is JXLQMRHPSNMCGR-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-15(17,18)11-7-19-21(8-11)13-6-10-5-9(2-4-14(22)23)1-3-12(10)20-13/h1-8,20H,(H,22,23)/b4-2+.
What are the key properties of (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid?
(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid has a molecular weight of 321.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 172609517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).