4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid

C24H29N3O4S — CID 71453633

IUPAC4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29N3O4S/c1-2-7-32-22-19(13-25-27(22)18-5-3-15(4-6-18)23(29)30)21(28)26-20-16-8-14-9-17(20)12-24(31,10-14)11-16/h3-6,13-14,16-17,20,31H,2,7-12H2,1H3,(H,26,28)(H,29,30)
InChIKeyZTQWBDPYISENON-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.74
Rot. Bonds7

About 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid

4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 71453633) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID71453633
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29N3O4S/c1-2-7-32-22-19(13-25-27(22)18-5-3-15(4-6-18)23(29)30)21(28)26-20-16-8-14-9-17(20)12-24(31,10-14)11-16/h3-6,13-14,16-17,20,31H,2,7-12H2,1H3,(H,26,28)(H,29,30)
InChIKeyZTQWBDPYISENON-UHFFFAOYSA-N
XLogP3.74
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 71453633) is 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is ZTQWBDPYISENON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-7-32-22-19(13-25-27(22)18-5-3-15(4-6-18)23(29)30)21(28)26-20-16-8-14-9-17(20)12-24(31,10-14)11-16/h3-6,13-14,16-17,20,31H,2,7-12H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 455.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71453633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).