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

C27H27N3O3 — CID 135728825

IUPAC4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-17-14-18(2)16-21(15-17)28-19(3)25-26(20-6-10-23(32-4)11-7-20)29-30(27(25)31)22-8-12-24(33-5)13-9-22/h6-16,29H,1-5H3/b28-19+
InChIKeyJEGULWZULZEBIP-TURZUDJPSA-N
MW441.53 g/mol
LogP5.61
Rot. Bonds6

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

4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135728825) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID135728825
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-17-14-18(2)16-21(15-17)28-19(3)25-26(20-6-10-23(32-4)11-7-20)29-30(27(25)31)22-8-12-24(33-5)13-9-22/h6-16,29H,1-5H3/b28-19+
InChIKeyJEGULWZULZEBIP-TURZUDJPSA-N
XLogP5.61
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135728825) is 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(3,5-dimethylphenyl)-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/c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is JEGULWZULZEBIP-TURZUDJPSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-17-14-18(2)16-21(15-17)28-19(3)25-26(20-6-10-23(32-4)11-7-20)29-30(27(25)31)22-8-12-24(33-5)13-9-22/h6-16,29H,1-5H3/b28-19+.
What are the key properties of 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 441.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).