4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one

C21H30N4O2 — CID 135727887

IUPAC4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCCN1CCOCC1
InChIInChI=1S/C21H30N4O2/c1-3-8-19-20(21(26)25(23-19)18-9-5-4-6-10-18)17(2)22-11-7-12-24-13-15-27-16-14-24/h4-6,9-10,23H,3,7-8,11-16H2,1-2H3/b22-17+
InChIKeyIUQPSACQNBSJMU-OQKWZONESA-N
MW370.50 g/mol
LogP2.65
Rot. Bonds8

About 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one

4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one (PubChem CID 135727887) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
PubChem CID135727887
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCCN1CCOCC1
InChIInChI=1S/C21H30N4O2/c1-3-8-19-20(21(26)25(23-19)18-9-5-4-6-10-18)17(2)22-11-7-12-24-13-15-27-16-14-24/h4-6,9-10,23H,3,7-8,11-16H2,1-2H3/b22-17+
InChIKeyIUQPSACQNBSJMU-OQKWZONESA-N
XLogP2.65
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one (CID 135727887) is 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCCN1CCOCC1.
What is the InChIKey of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
The InChIKey is IUQPSACQNBSJMU-OQKWZONESA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-8-19-20(21(26)25(23-19)18-9-5-4-6-10-18)17(2)22-11-7-12-24-13-15-27-16-14-24/h4-6,9-10,23H,3,7-8,11-16H2,1-2H3/b22-17+.
What are the key properties of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one has a molecular weight of 370.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).