[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C21H30N2O3 — CID 41403571

IUPAC[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O3/c1-12-18(13(2)23(4)22-12)8-19(24)26-14(3)20(25)21-9-15-5-16(10-21)7-17(6-15)11-21/h14-17H,5-11H2,1-4H3/t14-,15?,16?,17?,21?/m1/s1
InChIKeyVTRAMADYSCPTHU-LFPRZYRFSA-N
MW358.48 g/mol
LogP3.30
Rot. Bonds5

About [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 41403571) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID41403571
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O3/c1-12-18(13(2)23(4)22-12)8-19(24)26-14(3)20(25)21-9-15-5-16(10-21)7-17(6-15)11-21/h14-17H,5-11H2,1-4H3/t14-,15?,16?,17?,21?/m1/s1
InChIKeyVTRAMADYSCPTHU-LFPRZYRFSA-N
XLogP3.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 42937468
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 8881634
cyclohexyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 134055540
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105104099
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476637
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
N-[4-(1-adamantyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46560924
propan-2-yl 2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetate
CID 79237085
(2R)-N'-[2-(1-adamantyl)acetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
CID 95777128
[(2R)-1-amino-1-oxopropan-2-yl] 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 97314627
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792476
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 112718318

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 41403571) is [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is VTRAMADYSCPTHU-LFPRZYRFSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-12-18(13(2)23(4)22-12)8-19(24)26-14(3)20(25)21-9-15-5-16(10-21)7-17(6-15)11-21/h14-17H,5-11H2,1-4H3/t14-,15?,16?,17?,21?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 358.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 41403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).