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

C24H28N4O2 — CID 135415018

IUPAC4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O2/c1-19(25-13-8-14-27-15-17-30-18-16-27)22-23(20-9-4-2-5-10-20)26-28(24(22)29)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3/b25-19+
InChIKeyCHHHSZXMNAAYOR-NCELDCMTSA-N
MW404.51 g/mol
LogP3.36
Rot. Bonds7

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

4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135415018) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135415018
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O2/c1-19(25-13-8-14-27-15-17-30-18-16-27)22-23(20-9-4-2-5-10-20)26-28(24(22)29)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3/b25-19+
InChIKeyCHHHSZXMNAAYOR-NCELDCMTSA-N
XLogP3.36
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.36
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]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135415018) is 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is C/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is CHHHSZXMNAAYOR-NCELDCMTSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-19(25-13-8-14-27-15-17-30-18-16-27)22-23(20-9-4-2-5-10-20)26-28(24(22)29)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3/b25-19+.
What are the key properties of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 404.51 g/mol, XLogP of 3.36, 7 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]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135415018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).