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

C25H31N3O5S2 — CID 25007800

IUPAC4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(S(C)(=O)=O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O5S2/c1-3-8-34-23-20(14-26-28(23)19-6-4-16(5-7-19)24(30)31)22(29)27-21-17-9-15-10-18(21)13-25(11-15,12-17)35(2,32)33/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyROSPKPKXEDWIOX-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.79
Rot. Bonds8

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

4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25007800) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25007800
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC Name4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(S(C)(=O)=O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O5S2/c1-3-8-34-23-20(14-26-28(23)19-6-4-16(5-7-19)24(30)31)22(29)27-21-17-9-15-10-18(21)13-25(11-15,12-17)35(2,32)33/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyROSPKPKXEDWIOX-UHFFFAOYSA-N
XLogP3.79
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 25007800) is 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2C3CC4CC2CC(S(C)(=O)=O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is ROSPKPKXEDWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-3-8-34-23-20(14-26-28(23)19-6-4-16(5-7-19)24(30)31)22(29)27-21-17-9-15-10-18(21)13-25(11-15,12-17)35(2,32)33/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 517.67 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).