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

C24H29N3O3S — CID 25005578

IUPAC4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29N3O3S/c1-2-7-31-23-20(13-25-27(23)19-5-3-16(4-6-19)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-6,13-15,17-18,21H,2,7-12H2,1H3,(H,26,28)(H,29,30)
InChIKeyPKLLEPPMXZIQLS-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.63
Rot. Bonds7

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

4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25005578) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25005578
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29N3O3S/c1-2-7-31-23-20(13-25-27(23)19-5-3-16(4-6-19)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-6,13-15,17-18,21H,2,7-12H2,1H3,(H,26,28)(H,29,30)
InChIKeyPKLLEPPMXZIQLS-UHFFFAOYSA-N
XLogP4.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid (CID 25005578) is 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid is CCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is PKLLEPPMXZIQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-2-7-31-23-20(13-25-27(23)19-5-3-16(4-6-19)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-6,13-15,17-18,21H,2,7-12H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 439.58 g/mol, XLogP of 4.63, 7 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-propylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25005578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).