methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C20H25N3O3 — CID 125123614

IUPACmethyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn([C@@H](C)C23CC4CC(CC(C4)C2)C3)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C20H25N3O3/c1-11(20-6-12-3-13(7-20)5-14(4-12)8-20)23-9-15-17(21-22-18(15)24)16(10-23)19(25)26-2/h9-14H,3-8H2,1-2H3,(H,22,24)/t11-,12?,13?,14?,20?/m0/s1
InChIKeyGYMOYBVVHOABNP-ABROSTTOSA-N
MW355.44 g/mol
LogP3.24
Rot. Bonds3

About methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 125123614) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID125123614
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namemethyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn([C@@H](C)C23CC4CC(CC(C4)C2)C3)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C20H25N3O3/c1-11(20-6-12-3-13(7-20)5-14(4-12)8-20)23-9-15-17(21-22-18(15)24)16(10-23)19(25)26-2/h9-14H,3-8H2,1-2H3,(H,22,24)/t11-,12?,13?,14?,20?/m0/s1
InChIKeyGYMOYBVVHOABNP-ABROSTTOSA-N
XLogP3.24
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 125123614) is methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn([C@@H](C)C23CC4CC(CC(C4)C2)C3)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is GYMOYBVVHOABNP-ABROSTTOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-11(20-6-12-3-13(7-20)5-14(4-12)8-20)23-9-15-17(21-22-18(15)24)16(10-23)19(25)26-2/h9-14H,3-8H2,1-2H3,(H,22,24)/t11-,12?,13?,14?,20?/m0/s1.
What are the key properties of methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-(1-adamantyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 125123614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).