3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid

C22H26N2O3 — CID 22291982

IUPAC3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1-n1cc(C(=O)O)c(COC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H26N2O3/c1-14-4-2-3-5-20(14)24-12-18(21(25)26)19(23-24)13-27-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,12,15-17H,6-11,13H2,1H3,(H,25,26)
InChIKeyUUYQNYUBODTVAW-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.36
Rot. Bonds5

About 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid

3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 22291982) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID22291982
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1-n1cc(C(=O)O)c(COC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H26N2O3/c1-14-4-2-3-5-20(14)24-12-18(21(25)26)19(23-24)13-27-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,12,15-17H,6-11,13H2,1H3,(H,25,26)
InChIKeyUUYQNYUBODTVAW-UHFFFAOYSA-N
XLogP4.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid (CID 22291982) is 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid is Cc1ccccc1-n1cc(C(=O)O)c(COC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is UUYQNYUBODTVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-4-2-3-5-20(14)24-12-18(21(25)26)19(23-24)13-27-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,12,15-17H,6-11,13H2,1H3,(H,25,26).
What are the key properties of 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 22291982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).