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

C26H22ClN3O4 — CID 135687874

IUPACmethyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-17(28-21-15-18(27)13-14-23(21)34-20-11-7-4-8-12-20)25-22(16-24(31)33-2)29-30(26(25)32)19-9-5-3-6-10-19/h3-15,29H,16H2,1-2H3/b28-17+
InChIKeyOSQMSVVARWYHRP-OGLMXYFKSA-N
MW475.93 g/mol
LogP5.47
Rot. Bonds7

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

methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 135687874) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID135687874
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Namemethyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-17(28-21-15-18(27)13-14-23(21)34-20-11-7-4-8-12-20)25-22(16-24(31)33-2)29-30(26(25)32)19-9-5-3-6-10-19/h3-15,29H,16H2,1-2H3/b28-17+
InChIKeyOSQMSVVARWYHRP-OGLMXYFKSA-N
XLogP5.47
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728251
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728294
4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727695
methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728342
methyl 2-[4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728288
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687695
methyl 2-[4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728265
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687866
2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135717833
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135688006
ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728272
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 135687874) is methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is OSQMSVVARWYHRP-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-17(28-21-15-18(27)13-14-23(21)34-20-11-7-4-8-12-20)25-22(16-24(31)33-2)29-30(26(25)32)19-9-5-3-6-10-19/h3-15,29H,16H2,1-2H3/b28-17+.
What are the key properties of methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 475.93 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135687874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).