4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid

C26H33N3O3 — CID 143736387

IUPAC4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=CC(C(=O)NC3C4CC5CC(C4)CC3C5)C2C2CCCC2)cc1
InChIInChI=1S/C26H33N3O3/c30-25(28-23-19-10-15-9-16(12-19)13-20(23)11-15)22-14-27-29(24(22)17-3-1-2-4-17)21-7-5-18(6-8-21)26(31)32/h5-8,14-17,19-20,22-24H,1-4,9-13H2,(H,28,30)(H,31,32)
InChIKeyXVBATEZPGKMFCG-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.31
Rot. Bonds5

About 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid

4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 143736387) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID143736387
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=CC(C(=O)NC3C4CC5CC(C4)CC3C5)C2C2CCCC2)cc1
InChIInChI=1S/C26H33N3O3/c30-25(28-23-19-10-15-9-16(12-19)13-20(23)11-15)22-14-27-29(24(22)17-3-1-2-4-17)21-7-5-18(6-8-21)26(31)32/h5-8,14-17,19-20,22-24H,1-4,9-13H2,(H,28,30)(H,31,32)
InChIKeyXVBATEZPGKMFCG-UHFFFAOYSA-N
XLogP4.31
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.31
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)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid (CID 143736387) is 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid is O=C(O)c1ccc(N2N=CC(C(=O)NC3C4CC5CC(C4)CC3C5)C2C2CCCC2)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is XVBATEZPGKMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-25(28-23-19-10-15-9-16(12-19)13-20(23)11-15)22-14-27-29(24(22)17-3-1-2-4-17)21-7-5-18(6-8-21)26(31)32/h5-8,14-17,19-20,22-24H,1-4,9-13H2,(H,28,30)(H,31,32).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 435.57 g/mol, XLogP of 4.31, 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)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 143736387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).