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

C25H22ClN3O3 — CID 135728828

IUPAC4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16(27-22-7-5-4-6-21(22)26)23-24(17-8-12-19(31-2)13-9-17)28-29(25(23)30)18-10-14-20(32-3)15-11-18/h4-15,28H,1-3H3/b27-16+
InChIKeyNEUROBOGTRSTDZ-JVWAILMASA-N
MW447.92 g/mol
LogP5.64
Rot. Bonds6

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

4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135728828) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID135728828
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16(27-22-7-5-4-6-21(22)26)23-24(17-8-12-19(31-2)13-9-17)28-29(25(23)30)18-10-14-20(32-3)15-11-18/h4-15,28H,1-3H3/b27-16+
InChIKeyNEUROBOGTRSTDZ-JVWAILMASA-N
XLogP5.64
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.64
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

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-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728819
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687664
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687922
4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728590

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135728828) is 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2ccccc2Cl)cc1.
What is the InChIKey of 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is NEUROBOGTRSTDZ-JVWAILMASA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16(27-22-7-5-4-6-21(22)26)23-24(17-8-12-19(31-2)13-9-17)28-29(25(23)30)18-10-14-20(32-3)15-11-18/h4-15,28H,1-3H3/b27-16+.
What are the key properties of 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 447.92 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135728828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).