[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C22H27N3O3 — CID 42937468

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OC(C)C(=O)C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C22H27N3O3/c1-12-18-7-17(11-23-20(18)25(3)24-12)21(27)28-13(2)19(26)22-8-14-4-15(9-22)6-16(5-14)10-22/h7,11,13-16H,4-6,8-10H2,1-3H3
InChIKeyXPVATBNNKSBCJW-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.61
Rot. Bonds4

About [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 42937468) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID42937468
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OC(C)C(=O)C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C22H27N3O3/c1-12-18-7-17(11-23-20(18)25(3)24-12)21(27)28-13(2)19(26)22-8-14-4-15(9-22)6-16(5-14)10-22/h7,11,13-16H,4-6,8-10H2,1-3H3
InChIKeyXPVATBNNKSBCJW-UHFFFAOYSA-N
XLogP3.61
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 42937468) is [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)OC(C)C(=O)C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is XPVATBNNKSBCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-12-18-7-17(11-23-20(18)25(3)24-12)21(27)28-13(2)19(26)22-8-14-4-15(9-22)6-16(5-14)10-22/h7,11,13-16H,4-6,8-10H2,1-3H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 42937468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).