4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

C23H26FN3O3 — CID 135728693

IUPAC4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCCOCCC/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H26FN3O3/c1-4-30-15-5-14-25-16(2)21-22(17-6-12-20(29-3)13-7-17)26-27(23(21)28)19-10-8-18(24)9-11-19/h6-13,26H,4-5,14-15H2,1-3H3/b25-16+
InChIKeyMHXCQYFXOOXUAB-PCLIKHOPSA-N
MW411.48 g/mol
LogP4.22
Rot. Bonds9

About 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135728693) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID135728693
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCCOCCC/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H26FN3O3/c1-4-30-15-5-14-25-16(2)21-22(17-6-12-20(29-3)13-7-17)26-27(23(21)28)19-10-8-18(24)9-11-19/h6-13,26H,4-5,14-15H2,1-3H3/b25-16+
InChIKeyMHXCQYFXOOXUAB-PCLIKHOPSA-N
XLogP4.22
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.22
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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Related Compounds

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687873
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135728808
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135728393
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135687608
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687664
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135415037
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687922
4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135643696

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135728693) is 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is CCOCCC/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is MHXCQYFXOOXUAB-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-4-30-15-5-14-25-16(2)21-22(17-6-12-20(29-3)13-7-17)26-27(23(21)28)19-10-8-18(24)9-11-19/h6-13,26H,4-5,14-15H2,1-3H3/b25-16+.
What are the key properties of 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 411.48 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135728693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).