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

C22H21ClN4O7 — CID 135717706

IUPACmethyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-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(Cl)cc1OC
InChIInChI=1S/C22H21ClN4O7/c1-12(24-16-10-18(32-2)15(23)9-19(16)33-3)21-17(11-20(28)34-4)25-26(22(21)29)13-5-7-14(8-6-13)27(30)31/h5-10,25H,11H2,1-4H3/b24-12+
InChIKeyBYGZZEOVCXTSAN-WYMPLXKRSA-N
MW488.88 g/mol
LogP3.60
Rot. Bonds8

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

methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135717706) has the molecular formula C22H21ClN4O7 and a molecular weight of 488.88 g/mol. Its IUPAC name is methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135717706
Molecular FormulaC22H21ClN4O7
Molecular Weight488.88 g/mol
Exact Mass488.11
IUPAC Namemethyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-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(Cl)cc1OC
InChIInChI=1S/C22H21ClN4O7/c1-12(24-16-10-18(32-2)15(23)9-19(16)33-3)21-17(11-20(28)34-4)25-26(22(21)29)13-5-7-14(8-6-13)27(30)31/h5-10,25H,11H2,1-4H3/b24-12+
InChIKeyBYGZZEOVCXTSAN-WYMPLXKRSA-N
XLogP3.60
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687695
methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687959
methyl 2-[4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728284
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
methyl 2-[4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728251
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
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-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135717706) is methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-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(Cl)cc1OC.
What is the InChIKey of methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is BYGZZEOVCXTSAN-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H21ClN4O7/c1-12(24-16-10-18(32-2)15(23)9-19(16)33-3)21-17(11-20(28)34-4)25-26(22(21)29)13-5-7-14(8-6-13)27(30)31/h5-10,25H,11H2,1-4H3/b24-12+.
What are the key properties of methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 488.88 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135717706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).