2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one

C23H27N3O3 — CID 135629004

IUPAC2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/CC(C)C)cc1
InChIInChI=1S/C23H27N3O3/c1-15(2)14-24-16(3)21-22(17-6-10-19(28-4)11-7-17)25-26(23(21)27)18-8-12-20(29-5)13-9-18/h6-13,15,25H,14H2,1-5H3/b24-16+
InChIKeyWNQDEOHBRZLTCN-LFVJCYFKSA-N
MW393.49 g/mol
LogP4.31
Rot. Bonds7

About 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one

2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135629004) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135629004
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/CC(C)C)cc1
InChIInChI=1S/C23H27N3O3/c1-15(2)14-24-16(3)21-22(17-6-10-19(28-4)11-7-17)25-26(23(21)27)18-8-12-20(29-5)13-9-18/h6-13,15,25H,14H2,1-5H3/b24-16+
InChIKeyWNQDEOHBRZLTCN-LFVJCYFKSA-N
XLogP4.31
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 136762055
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135415037
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728693
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687873
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135687608
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135728808

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135629004) is 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/CC(C)C)cc1.
What is the InChIKey of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is WNQDEOHBRZLTCN-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(2)14-24-16(3)21-22(17-6-10-19(28-4)11-7-17)25-26(23(21)27)18-8-12-20(29-5)13-9-18/h6-13,15,25H,14H2,1-5H3/b24-16+.
What are the key properties of 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135629004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).