methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate

C19H22N4O3 — CID 155955635

IUPACmethyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)N1CC2CCC1C(NC(=O)c1ccc(-c3cn[nH]c3)cc1)C2
InChIInChI=1S/C19H22N4O3/c1-26-19(25)23-11-12-2-7-17(23)16(8-12)22-18(24)14-5-3-13(4-6-14)15-9-20-21-10-15/h3-6,9-10,12,16-17H,2,7-8,11H2,1H3,(H,20,21)(H,22,24)
InChIKeyHSCFPMFYFPUQRT-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.43
Rot. Bonds3

About methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate

methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155955635) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID155955635
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)N1CC2CCC1C(NC(=O)c1ccc(-c3cn[nH]c3)cc1)C2
InChIInChI=1S/C19H22N4O3/c1-26-19(25)23-11-12-2-7-17(23)16(8-12)22-18(24)14-5-3-13(4-6-14)15-9-20-21-10-15/h3-6,9-10,12,16-17H,2,7-8,11H2,1H3,(H,20,21)(H,22,24)
InChIKeyHSCFPMFYFPUQRT-UHFFFAOYSA-N
XLogP2.43
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 155955635) is methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)N1CC2CCC1C(NC(=O)c1ccc(-c3cn[nH]c3)cc1)C2.
What is the InChIKey of methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HSCFPMFYFPUQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)23-11-12-2-7-17(23)16(8-12)22-18(24)14-5-3-13(4-6-14)15-9-20-21-10-15/h3-6,9-10,12,16-17H,2,7-8,11H2,1H3,(H,20,21)(H,22,24).
What are the key properties of methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate?
methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(1H-pyrazol-4-yl)benzoyl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155955635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).