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

C22H22F3N3O3 — CID 25002426

IUPAC4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)19-17(10-26-28(19)16-3-1-13(2-4-16)21(30)31)20(29)27-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,10-12,14-15,18H,5-9H2,(H,27,29)(H,30,31)
InChIKeyBARFLFGXOAFAEM-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.14
Rot. Bonds4

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

4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 25002426) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID25002426
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)19-17(10-26-28(19)16-3-1-13(2-4-16)21(30)31)20(29)27-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,10-12,14-15,18H,5-9H2,(H,27,29)(H,30,31)
InChIKeyBARFLFGXOAFAEM-UHFFFAOYSA-N
XLogP4.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.14
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-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 25002426) is 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is BARFLFGXOAFAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c23-22(24,25)19-17(10-26-28(19)16-3-1-13(2-4-16)21(30)31)20(29)27-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,10-12,14-15,18H,5-9H2,(H,27,29)(H,30,31).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 433.43 g/mol, XLogP of 4.14, 4 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-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25002426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).