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

C22H25N3O3S — CID 25007799

IUPAC4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid
SMILESCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25N3O3S/c1-29-21-18(11-23-25(21)17-4-2-14(3-5-17)22(27)28)20(26)24-19-15-7-12-6-13(9-15)10-16(19)8-12/h2-5,11-13,15-16,19H,6-10H2,1H3,(H,24,26)(H,27,28)
InChIKeyLZRZLRDYRGYENN-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.85
Rot. Bonds5

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

4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25007799) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25007799
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid
SMILESCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25N3O3S/c1-29-21-18(11-23-25(21)17-4-2-14(3-5-17)22(27)28)20(26)24-19-15-7-12-6-13(9-15)10-16(19)8-12/h2-5,11-13,15-16,19H,6-10H2,1H3,(H,24,26)(H,27,28)
InChIKeyLZRZLRDYRGYENN-UHFFFAOYSA-N
XLogP3.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.85
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-methylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid (CID 25007799) is 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid is CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is LZRZLRDYRGYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29-21-18(11-23-25(21)17-4-2-14(3-5-17)22(27)28)20(26)24-19-15-7-12-6-13(9-15)10-16(19)8-12/h2-5,11-13,15-16,19H,6-10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 411.53 g/mol, XLogP of 3.85, 5 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-methylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).