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

C25H29F2N3O4S — CID 25007441

IUPAC4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(OC(F)F)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29F2N3O4S/c1-2-7-35-22-19(13-28-30(22)18-5-3-15(4-6-18)23(32)33)21(31)29-20-16-8-14-9-17(20)12-25(10-14,11-16)34-24(26)27/h3-6,13-14,16-17,20,24H,2,7-12H2,1H3,(H,29,31)(H,32,33)
InChIKeyXJNWBFYGGYJKQG-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.99
Rot. Bonds9

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

4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25007441) has the molecular formula C25H29F2N3O4S and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25007441
Molecular FormulaC25H29F2N3O4S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC Name4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(OC(F)F)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29F2N3O4S/c1-2-7-35-22-19(13-28-30(22)18-5-3-15(4-6-18)23(32)33)21(31)29-20-16-8-14-9-17(20)12-25(10-14,11-16)34-24(26)27/h3-6,13-14,16-17,20,24H,2,7-12H2,1H3,(H,29,31)(H,32,33)
InChIKeyXJNWBFYGGYJKQG-UHFFFAOYSA-N
XLogP4.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 25007441) is 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2C3CC4CC2CC(OC(F)F)(C4)C3)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is XJNWBFYGGYJKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O4S/c1-2-7-35-22-19(13-28-30(22)18-5-3-15(4-6-18)23(32)33)21(31)29-20-16-8-14-9-17(20)12-25(10-14,11-16)34-24(26)27/h3-6,13-14,16-17,20,24H,2,7-12H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 505.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).