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

C25H31N3O4S — CID 71453634

IUPAC4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-8-33-23-20(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)32-2/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyBVIYZCQLSQGNHS-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.40
Rot. Bonds8

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

4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 71453634) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID71453634
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC2CC(OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-8-33-23-20(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)32-2/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyBVIYZCQLSQGNHS-UHFFFAOYSA-N
XLogP4.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

Azd-8329
CID 25006684
4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
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4-[4-(2-Adamantylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25005578
4-[4-(N-cyclohexyl-N-methyl-carbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25005580
4-[4-(2-Adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005939
4-[4-(2-Adamantylcarbamoyl)-5-(1-methylcyclopropyl)pyrazol-1-yl]benzoic acid
CID 25006685
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylpyrazol-1-yl]benzoic acid
CID 25006686
4-[4-(2-Adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid
CID 25006687
4-[4-(2-Adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
4-[4-(2-Adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
CID 25007063
4-[4-(2-Adamantylcarbamoyl)-5-cyclohexylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007066
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007438

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 71453634) is 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2C3CC4CC2CC(OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is BVIYZCQLSQGNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-8-33-23-20(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)32-2/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-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 469.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71453634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).