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

C26H24FN3O4 — CID 135687664

IUPAC4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C26H24FN3O4/c1-16(28-22-15-21(33-3)13-14-23(22)34-4)24-25(17-5-11-20(32-2)12-6-17)29-30(26(24)31)19-9-7-18(27)8-10-19/h5-15,29H,1-4H3/b28-16+
InChIKeyJKTNLQNFZXJOMZ-LQKURTRISA-N
MW461.49 g/mol
LogP5.14
Rot. Bonds7

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

4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135687664) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID135687664
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C26H24FN3O4/c1-16(28-22-15-21(33-3)13-14-23(22)34-4)24-25(17-5-11-20(32-2)12-6-17)29-30(26(24)31)19-9-7-18(27)8-10-19/h5-15,29H,1-4H3/b28-16+
InChIKeyJKTNLQNFZXJOMZ-LQKURTRISA-N
XLogP5.14
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135687649
4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687922
4-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728819
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135717716
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135624684
methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728909

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135687664) is 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is JKTNLQNFZXJOMZ-LQKURTRISA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-16(28-22-15-21(33-3)13-14-23(22)34-4)24-25(17-5-11-20(32-2)12-6-17)29-30(26(24)31)19-9-7-18(27)8-10-19/h5-15,29H,1-4H3/b28-16+.
What are the key properties of 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 461.49 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135687664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).