1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid

C16H21N3O3 — CID 19502485

IUPAC1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O3/c20-14(9-19-8-13(7-17-19)15(21)22)18-16-4-10-1-11(5-16)3-12(2-10)6-16/h7-8,10-12H,1-6,9H2,(H,18,20)(H,21,22)
InChIKeyUNROTPNSHOHCNY-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502485) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502485
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O3/c20-14(9-19-8-13(7-17-19)15(21)22)18-16-4-10-1-11(5-16)3-12(2-10)6-16/h7-8,10-12H,1-6,9H2,(H,18,20)(H,21,22)
InChIKeyUNROTPNSHOHCNY-UHFFFAOYSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502485) is 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is UNROTPNSHOHCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-14(9-19-8-13(7-17-19)15(21)22)18-16-4-10-1-11(5-16)3-12(2-10)6-16/h7-8,10-12H,1-6,9H2,(H,18,20)(H,21,22).
What are the key properties of 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).