methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

C27H25N3O4S — CID 135688006

IUPACmethyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccccc1Sc1ccccc1
InChIInChI=1S/C27H25N3O4S/c1-18(28-22-11-7-8-12-24(22)35-21-9-5-4-6-10-21)26-23(17-25(31)34-3)29-30(27(26)32)19-13-15-20(33-2)16-14-19/h4-16,29H,17H2,1-3H3/b28-18+
InChIKeyQQWPUEVIBOPLGG-MTDXEUNCSA-N
MW487.58 g/mol
LogP5.18
Rot. Bonds8

About methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135688006) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135688006
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccccc1Sc1ccccc1
InChIInChI=1S/C27H25N3O4S/c1-18(28-22-11-7-8-12-24(22)35-21-9-5-4-6-10-21)26-23(17-25(31)34-3)29-30(27(26)32)19-13-15-20(33-2)16-14-19/h4-16,29H,17H2,1-3H3/b28-18+
InChIKeyQQWPUEVIBOPLGG-MTDXEUNCSA-N
XLogP5.18
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135688006) is methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccccc1Sc1ccccc1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is QQWPUEVIBOPLGG-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18(28-22-11-7-8-12-24(22)35-21-9-5-4-6-10-21)26-23(17-25(31)34-3)29-30(27(26)32)19-13-15-20(33-2)16-14-19/h4-16,29H,17H2,1-3H3/b28-18+.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 487.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135688006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).