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

C24H29N3O3 — CID 25006688

IUPAC4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
SMILESCC(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29N3O3/c1-13(2)22-20(12-25-27(22)19-5-3-16(4-6-19)24(29)30)23(28)26-21-17-8-14-7-15(10-17)11-18(21)9-14/h3-6,12-15,17-18,21H,7-11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyGXJQVABKDDLQOJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.25
Rot. Bonds5

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

4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid (PubChem CID 25006688) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
PubChem CID25006688
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
SMILESCC(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29N3O3/c1-13(2)22-20(12-25-27(22)19-5-3-16(4-6-19)24(29)30)23(28)26-21-17-8-14-7-15(10-17)11-18(21)9-14/h3-6,12-15,17-18,21H,7-11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyGXJQVABKDDLQOJ-UHFFFAOYSA-N
XLogP4.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.25
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-propan-2-ylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid (CID 25006688) is 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid is CC(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid?
The InChIKey is GXJQVABKDDLQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-13(2)22-20(12-25-27(22)19-5-3-16(4-6-19)24(29)30)23(28)26-21-17-8-14-7-15(10-17)11-18(21)9-14/h3-6,12-15,17-18,21H,7-11H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.25, 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-propan-2-ylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25006688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).