4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C24H20ClN3O2 — CID 135727695

IUPAC4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1cc(Cl)ccc1Oc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H20ClN3O2/c1-16(23-17(2)27-28(24(23)29)19-9-5-3-6-10-19)26-21-15-18(25)13-14-22(21)30-20-11-7-4-8-12-20/h3-15,27H,1-2H3/b26-16+
InChIKeyUNTKQJARKCDPDZ-WGOQTCKBSA-N
MW417.90 g/mol
LogP6.06
Rot. Bonds5

About 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135727695) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135727695
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1cc(Cl)ccc1Oc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H20ClN3O2/c1-16(23-17(2)27-28(24(23)29)19-9-5-3-6-10-19)26-21-15-18(25)13-14-22(21)30-20-11-7-4-8-12-20/h3-15,27H,1-2H3/b26-16+
InChIKeyUNTKQJARKCDPDZ-WGOQTCKBSA-N
XLogP6.06
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135727695) is 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is C/C(=N\c1cc(Cl)ccc1Oc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is UNTKQJARKCDPDZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16(23-17(2)27-28(24(23)29)19-9-5-3-6-10-19)26-21-15-18(25)13-14-22(21)30-20-11-7-4-8-12-20/h3-15,27H,1-2H3/b26-16+.
What are the key properties of 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 417.90 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).