4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid

C19H18F3N3O2 — CID 135779229

IUPAC4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1CC(F)(F)F
InChIInChI=1S/C19H18F3N3O2/c1-11(2)17-9-16(24-25(17)10-19(20,21)22)15-8-7-14(23-15)12-3-5-13(6-4-12)18(26)27/h3-9,11,23H,10H2,1-2H3,(H,26,27)
InChIKeyJPEYGJJUFYDJEG-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.93
Rot. Bonds5

About 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid

4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid (PubChem CID 135779229) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
PubChem CID135779229
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1CC(F)(F)F
InChIInChI=1S/C19H18F3N3O2/c1-11(2)17-9-16(24-25(17)10-19(20,21)22)15-8-7-14(23-15)12-3-5-13(6-4-12)18(26)27/h3-9,11,23H,10H2,1-2H3,(H,26,27)
InChIKeyJPEYGJJUFYDJEG-UHFFFAOYSA-N
XLogP4.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid (CID 135779229) is 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid is CC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1CC(F)(F)F.
What is the InChIKey of 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is JPEYGJJUFYDJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-11(2)17-9-16(24-25(17)10-19(20,21)22)15-8-7-14(23-15)12-3-5-13(6-4-12)18(26)27/h3-9,11,23H,10H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid?
4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 377.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 135779229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).