methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C20H22N4O3 — CID 110204105

IUPACmethyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(N3CCCCCC3)cc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C20H22N4O3/c1-27-20(26)17-13-24(12-16-18(17)21-22-19(16)25)15-8-6-14(7-9-15)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyMKUURYDHPUGHPE-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.83
Rot. Bonds3

About methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 110204105) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID110204105
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(N3CCCCCC3)cc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C20H22N4O3/c1-27-20(26)17-13-24(12-16-18(17)21-22-19(16)25)15-8-6-14(7-9-15)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyMKUURYDHPUGHPE-UHFFFAOYSA-N
XLogP2.83
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-5-pyridin-4-yl-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 110205409
methyl 5-(4-acetamidophenyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 110204995
methyl 3-oxo-5-(4-sulfamoylphenyl)-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 110204467
methyl 5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 91822809
methyl 3-oxo-5-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 110205742
methyl 5-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 110205394
methyl 5-(methylamino)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125432383
2-[[3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)benzoyl]amino]acetic acid
CID 110204797
methyl 5-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124878924
methyl 5-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125123429
methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240186
methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240322

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 110204105) is methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(-c2ccc(N3CCCCCC3)cc2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is MKUURYDHPUGHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-20(26)17-13-24(12-16-18(17)21-22-19(16)25)15-8-6-14(7-9-15)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25).
What are the key properties of methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(azepan-1-yl)phenyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 110204105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).