4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid

C17H23N3O3 — CID 19405980

IUPAC4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C(=O)O
InChIInChI=1S/C17H23N3O3/c1-20-15(16(22)23)13(9-18-20)19-14(21)8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,19,21)(H,22,23)
InChIKeyPIAKMCTXLGQIQH-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.66
Rot. Bonds4

About 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid

4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19405980) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19405980
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C(=O)O
InChIInChI=1S/C17H23N3O3/c1-20-15(16(22)23)13(9-18-20)19-14(21)8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,19,21)(H,22,23)
InChIKeyPIAKMCTXLGQIQH-UHFFFAOYSA-N
XLogP2.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid (CID 19405980) is 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C(=O)O.
What is the InChIKey of 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is PIAKMCTXLGQIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-20-15(16(22)23)13(9-18-20)19-14(21)8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid?
4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19405980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).