3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid

C23H18ClFN2O3S — CID 59631657

IUPAC3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid
SMILESCC(C)(O)c1cc(-c2ccc(-c3cc(F)cc(C(=O)O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H18ClFN2O3S/c1-23(2,30)21-12-18(27(26-21)17-6-4-3-5-16(17)24)20-8-7-19(31-20)13-9-14(22(28)29)11-15(25)10-13/h3-12,30H,1-2H3,(H,28,29)
InChIKeyVIYMCPAQQWAYLS-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.99
Rot. Bonds5

About 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid

3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid (PubChem CID 59631657) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid
PubChem CID59631657
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid
SMILESCC(C)(O)c1cc(-c2ccc(-c3cc(F)cc(C(=O)O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H18ClFN2O3S/c1-23(2,30)21-12-18(27(26-21)17-6-4-3-5-16(17)24)20-8-7-19(31-20)13-9-14(22(28)29)11-15(25)10-13/h3-12,30H,1-2H3,(H,28,29)
InChIKeyVIYMCPAQQWAYLS-UHFFFAOYSA-N
XLogP5.99
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid?
The IUPAC name of 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid (CID 59631657) is 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid is CC(C)(O)c1cc(-c2ccc(-c3cc(F)cc(C(=O)O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid?
The InChIKey is VIYMCPAQQWAYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-23(2,30)21-12-18(27(26-21)17-6-4-3-5-16(17)24)20-8-7-19(31-20)13-9-14(22(28)29)11-15(25)10-13/h3-12,30H,1-2H3,(H,28,29).
What are the key properties of 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid?
3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid has a molecular weight of 456.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 59631657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).