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

C24H27N3O3 — CID 25005939

IUPAC4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CC2)cc1
InChIInChI=1S/C24H27N3O3/c28-23(26-21-17-8-13-7-14(10-17)11-18(21)9-13)20-12-25-27(22(20)15-1-2-15)19-5-3-16(4-6-19)24(29)30/h3-6,12-15,17-18,21H,1-2,7-11H2,(H,26,28)(H,29,30)
InChIKeyZBXMYMGVIZIYNF-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.00
Rot. Bonds5

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

4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid (PubChem CID 25005939) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
PubChem CID25005939
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CC2)cc1
InChIInChI=1S/C24H27N3O3/c28-23(26-21-17-8-13-7-14(10-17)11-18(21)9-13)20-12-25-27(22(20)15-1-2-15)19-5-3-16(4-6-19)24(29)30/h3-6,12-15,17-18,21H,1-2,7-11H2,(H,26,28)(H,29,30)
InChIKeyZBXMYMGVIZIYNF-UHFFFAOYSA-N
XLogP4.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
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CID 25007063
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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-cyclopropylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid (CID 25005939) is 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CC2)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid?
The InChIKey is ZBXMYMGVIZIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-23(26-21-17-8-13-7-14(10-17)11-18(21)9-13)20-12-25-27(22(20)15-1-2-15)19-5-3-16(4-6-19)24(29)30/h3-6,12-15,17-18,21H,1-2,7-11H2,(H,26,28)(H,29,30).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid has a molecular weight of 405.50 g/mol, XLogP of 4.00, 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-cyclopropylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25005939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).