2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid

C17H23N3O3 — CID 19485553

IUPAC2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c21-15(9-20-14(16(22)23)1-2-19-20)18-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,11-13H,3-10H2,(H,18,21)(H,22,23)
InChIKeyNMWJGIJRYACVGU-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485553) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485553
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c21-15(9-20-14(16(22)23)1-2-19-20)18-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,11-13H,3-10H2,(H,18,21)(H,22,23)
InChIKeyNMWJGIJRYACVGU-UHFFFAOYSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485553) is 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1nccc1C(=O)O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is NMWJGIJRYACVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-15(9-20-14(16(22)23)1-2-19-20)18-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,11-13H,3-10H2,(H,18,21)(H,22,23).
What are the key properties of 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).