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

C27H33N3O3S — CID 25007066

IUPAC4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCCC2)cc1
InChIInChI=1S/C27H33N3O3S/c31-25(29-24-19-11-16-10-17(13-19)14-20(24)12-16)23-15-28-30(21-8-6-18(7-9-21)27(32)33)26(23)34-22-4-2-1-3-5-22/h6-9,15-17,19-20,22,24H,1-5,10-14H2,(H,29,31)(H,32,33)
InChIKeyPJRXFQSUBXMZSF-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.55
Rot. Bonds6

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

4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25007066) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25007066
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCCC2)cc1
InChIInChI=1S/C27H33N3O3S/c31-25(29-24-19-11-16-10-17(13-19)14-20(24)12-16)23-15-28-30(21-8-6-18(7-9-21)27(32)33)26(23)34-22-4-2-1-3-5-22/h6-9,15-17,19-20,22,24H,1-5,10-14H2,(H,29,31)(H,32,33)
InChIKeyPJRXFQSUBXMZSF-UHFFFAOYSA-N
XLogP5.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.55
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-cyclohexylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid (CID 25007066) is 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCCC2)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is PJRXFQSUBXMZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c31-25(29-24-19-11-16-10-17(13-19)14-20(24)12-16)23-15-28-30(21-8-6-18(7-9-21)27(32)33)26(23)34-22-4-2-1-3-5-22/h6-9,15-17,19-20,22,24H,1-5,10-14H2,(H,29,31)(H,32,33).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 479.65 g/mol, XLogP of 5.55, 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-cyclohexylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).