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

C23H27N3O3 — CID 25006687

IUPAC4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid
SMILESCCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-2-20-19(12-24-26(20)18-5-3-15(4-6-18)23(28)29)22(27)25-21-16-8-13-7-14(10-16)11-17(21)9-13/h3-6,12-14,16-17,21H,2,7-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyRZPNNMRUEBKYAY-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.69
Rot. Bonds5

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

4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid (PubChem CID 25006687) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid
PubChem CID25006687
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid
SMILESCCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-2-20-19(12-24-26(20)18-5-3-15(4-6-18)23(28)29)22(27)25-21-16-8-13-7-14(10-16)11-17(21)9-13/h3-6,12-14,16-17,21H,2,7-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyRZPNNMRUEBKYAY-UHFFFAOYSA-N
XLogP3.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid (CID 25006687) is 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid is CCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid?
The InChIKey is RZPNNMRUEBKYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-20-19(12-24-26(20)18-5-3-15(4-6-18)23(28)29)22(27)25-21-16-8-13-7-14(10-16)11-17(21)9-13/h3-6,12-14,16-17,21H,2,7-11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25006687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).