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

C25H29N3O3 — CID 25007063

IUPAC4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCC2)cc1
InChIInChI=1S/C25H29N3O3/c29-24(27-22-18-9-14-8-15(11-18)12-19(22)10-14)21-13-26-28(23(21)16-2-1-3-16)20-6-4-17(5-7-20)25(30)31/h4-7,13-16,18-19,22H,1-3,8-12H2,(H,27,29)(H,30,31)
InChIKeyVLSZKRISTGXFJW-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.39
Rot. Bonds5

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

4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid (PubChem CID 25007063) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
PubChem CID25007063
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCC2)cc1
InChIInChI=1S/C25H29N3O3/c29-24(27-22-18-9-14-8-15(11-18)12-19(22)10-14)21-13-26-28(23(21)16-2-1-3-16)20-6-4-17(5-7-20)25(30)31/h4-7,13-16,18-19,22H,1-3,8-12H2,(H,27,29)(H,30,31)
InChIKeyVLSZKRISTGXFJW-UHFFFAOYSA-N
XLogP4.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
4-[4-[cyclohexyl(methyl)carbamoyl]-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005941
4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 71453634
4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid
CID 25002424
4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25007441
N-(2-adamantyl)-5-(4-hydroxybutylamino)-1-phenylpyrazole-4-carboxamide
CID 25204054
N-(2-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 25203979
1-[4-(2-adamantylcarbamoyl)phenyl]piperidine-4-carboxylic acid
CID 23655014
5-cyclopropyl-N-(2,3-dimethylcyclohexyl)-1-phenylpyrazole-4-carboxamide
CID 112814365
4-[4-(2-adamantylcarbamoyl)-3-cyclopentyl-3,4-dihydropyrazol-2-yl]benzoic acid
CID 143736387
4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid
CID 91120153
5-cyclopropyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-phenylpyrazole-4-carboxamide
CID 42949142

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid (CID 25007063) is 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCC2)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid?
The InChIKey is VLSZKRISTGXFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-24(27-22-18-9-14-8-15(11-18)12-19(22)10-14)21-13-26-28(23(21)16-2-1-3-16)20-6-4-17(5-7-20)25(30)31/h4-7,13-16,18-19,22H,1-3,8-12H2,(H,27,29)(H,30,31).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.39, 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-cyclobutylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).