2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid

C19H20N4O4 — CID 170759086

IUPAC2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=CN1CC2(CCN(C(=O)c3cnn(Cc4ccccc4C(=O)O)c3)C2)C1
InChIInChI=1S/C19H20N4O4/c24-13-21-10-19(11-21)5-6-22(12-19)17(25)15-7-20-23(9-15)8-14-3-1-2-4-16(14)18(26)27/h1-4,7,9,13H,5-6,8,10-12H2,(H,26,27)
InChIKeyPUXHZDITLXCGOD-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.93
Rot. Bonds5

About 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid

2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 170759086) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID170759086
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=CN1CC2(CCN(C(=O)c3cnn(Cc4ccccc4C(=O)O)c3)C2)C1
InChIInChI=1S/C19H20N4O4/c24-13-21-10-19(11-21)5-6-22(12-19)17(25)15-7-20-23(9-15)8-14-3-1-2-4-16(14)18(26)27/h1-4,7,9,13H,5-6,8,10-12H2,(H,26,27)
InChIKeyPUXHZDITLXCGOD-UHFFFAOYSA-N
XLogP0.93
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid (CID 170759086) is 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid is O=CN1CC2(CCN(C(=O)c3cnn(Cc4ccccc4C(=O)O)c3)C2)C1.
What is the InChIKey of 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is PUXHZDITLXCGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-13-21-10-19(11-21)5-6-22(12-19)17(25)15-7-20-23(9-15)8-14-3-1-2-4-16(14)18(26)27/h1-4,7,9,13H,5-6,8,10-12H2,(H,26,27).
What are the key properties of 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid?
2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 170759086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).