4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid

C26H31N3O3S — CID 25007438

IUPAC4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCC2)cc1
InChIInChI=1S/C26H31N3O3S/c30-24(28-23-18-10-15-9-16(12-18)13-19(23)11-15)22-14-27-29(25(22)33-21-3-1-2-4-21)20-7-5-17(6-8-20)26(31)32/h5-8,14-16,18-19,21,23H,1-4,9-13H2,(H,28,30)(H,31,32)
InChIKeyGCYAFRUPMDHRRG-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.16
Rot. Bonds6

About 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid

4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25007438) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25007438
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCC2)cc1
InChIInChI=1S/C26H31N3O3S/c30-24(28-23-18-10-15-9-16(12-18)13-19(23)11-15)22-14-27-29(25(22)33-21-3-1-2-4-21)20-7-5-17(6-8-20)26(31)32/h5-8,14-16,18-19,21,23H,1-4,9-13H2,(H,28,30)(H,31,32)
InChIKeyGCYAFRUPMDHRRG-UHFFFAOYSA-N
XLogP5.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid (CID 25007438) is 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCC2)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is GCYAFRUPMDHRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c30-24(28-23-18-10-15-9-16(12-18)13-19(23)11-15)22-14-27-29(25(22)33-21-3-1-2-4-21)20-7-5-17(6-8-20)26(31)32/h5-8,14-16,18-19,21,23H,1-4,9-13H2,(H,28,30)(H,31,32).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 465.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-adamantylcarbamoyl)-5-cyclopentylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).