methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C18H21N3O3 — CID 121239727

IUPACmethyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C2C3CC4CC(C3)CC2C4)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C18H21N3O3/c1-24-18(23)14-8-21(7-13-15(14)19-20-17(13)22)16-11-3-9-2-10(5-11)6-12(16)4-9/h7-12,16H,2-6H2,1H3,(H,20,22)
InChIKeyIUNOTQREKREXPV-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.46
Rot. Bonds2

About methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121239727) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121239727
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C2C3CC4CC(C3)CC2C4)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C18H21N3O3/c1-24-18(23)14-8-21(7-13-15(14)19-20-17(13)22)16-11-3-9-2-10(5-11)6-12(16)4-9/h7-12,16H,2-6H2,1H3,(H,20,22)
InChIKeyIUNOTQREKREXPV-UHFFFAOYSA-N
XLogP2.46
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121239727) is methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(C2C3CC4CC(C3)CC2C4)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is IUNOTQREKREXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18(23)14-8-21(7-13-15(14)19-20-17(13)22)16-11-3-9-2-10(5-11)6-12(16)4-9/h7-12,16H,2-6H2,1H3,(H,20,22).
What are the key properties of methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-adamantyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121239727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).