methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C23H24N4O8 — CID 135687959

IUPACmethyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H24N4O8/c1-13(24-14-10-18(32-2)22(35-5)19(11-14)33-3)21-17(12-20(28)34-4)25-26(23(21)29)15-6-8-16(9-7-15)27(30)31/h6-11,25H,12H2,1-5H3/b24-13+
InChIKeyGJVYSTDNDCMXGA-ZMOGYAJESA-N
MW484.47 g/mol
LogP2.96
Rot. Bonds9

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

methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135687959) has the molecular formula C23H24N4O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135687959
Molecular FormulaC23H24N4O8
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Namemethyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H24N4O8/c1-13(24-14-10-18(32-2)22(35-5)19(11-14)33-3)21-17(12-20(28)34-4)25-26(23(21)29)15-6-8-16(9-7-15)27(30)31/h6-11,25H,12H2,1-5H3/b24-13+
InChIKeyGJVYSTDNDCMXGA-ZMOGYAJESA-N
XLogP2.96
TPSA147.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717706
methyl 2-[4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728284
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
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-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025173
methyl 2-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090252
methyl 2-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090271
4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135644518
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
methyl 2-[4-[C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135687959) is methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is GJVYSTDNDCMXGA-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H24N4O8/c1-13(24-14-10-18(32-2)22(35-5)19(11-14)33-3)21-17(12-20(28)34-4)25-26(23(21)29)15-6-8-16(9-7-15)27(30)31/h6-11,25H,12H2,1-5H3/b24-13+.
What are the key properties of methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 484.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135687959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).