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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azd-8329
CID 25006684
4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 25002426
4-[4-(2-Adamantylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25005578
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-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-(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).