N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide

C23H25FN4O4 — CID 135727908

IUPACN-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25FN4O4/c1-5-6-20-21(23(30)28(27-20)17-9-7-16(24)8-10-17)14(2)25-26-22(29)15-11-18(31-3)13-19(12-15)32-4/h7-13,27H,5-6H2,1-4H3,(H,26,29)/b25-14+
InChIKeyRCNSRYOORZRJBO-AFUMVMLFSA-N
MW440.48 g/mol
LogP3.43
Rot. Bonds8

About N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide

N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide (PubChem CID 135727908) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
PubChem CID135727908
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC NameN-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25FN4O4/c1-5-6-20-21(23(30)28(27-20)17-9-7-16(24)8-10-17)14(2)25-26-22(29)15-11-18(31-3)13-19(12-15)32-4/h7-13,27H,5-6H2,1-4H3,(H,26,29)/b25-14+
InChIKeyRCNSRYOORZRJBO-AFUMVMLFSA-N
XLogP3.43
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687941
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025172
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-4-carboxamide
CID 135727924
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-3-carboxamide
CID 137025164
2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 137025129
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]thiophene-2-carboxamide
CID 135727912
N-[1-[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 137157399

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide (CID 135727908) is N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is RCNSRYOORZRJBO-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-5-6-20-21(23(30)28(27-20)17-9-7-16(24)8-10-17)14(2)25-26-22(29)15-11-18(31-3)13-19(12-15)32-4/h7-13,27H,5-6H2,1-4H3,(H,26,29)/b25-14+.
What are the key properties of N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide?
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 440.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 135727908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).