[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate

C23H23N5O6 — CID 19659820

IUPAC[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c1
InChIInChI=1S/C23H23N5O6/c1-14(24-25-21(29)13-27-16(3)22(28(31)32)15(2)26-27)17-8-10-19(11-9-17)34-23(30)18-6-5-7-20(12-18)33-4/h5-12H,13H2,1-4H3,(H,25,29)/b24-14+
InChIKeyIFHHMABNNXABQW-ZVHZXABRSA-N
MW465.47 g/mol
LogP3.18
Rot. Bonds8

About [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate

[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate (PubChem CID 19659820) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
PubChem CID19659820
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c1
InChIInChI=1S/C23H23N5O6/c1-14(24-25-21(29)13-27-16(3)22(28(31)32)15(2)26-27)17-8-10-19(11-9-17)34-23(30)18-6-5-7-20(12-18)33-4/h5-12H,13H2,1-4H3,(H,25,29)/b24-14+
InChIKeyIFHHMABNNXABQW-ZVHZXABRSA-N
XLogP3.18
TPSA137.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.18
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19661532
N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19661517
N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19660892
[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659864
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
CID 44726903
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5423521
[4-[(E)-N-[[2-(2,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661419
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43005728
[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19658426
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 5080469

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate (CID 19659820) is [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc2)c1.
What is the InChIKey of [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The InChIKey is IFHHMABNNXABQW-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-14(24-25-21(29)13-27-16(3)22(28(31)32)15(2)26-27)17-8-10-19(11-9-17)34-23(30)18-6-5-7-20(12-18)33-4/h5-12H,13H2,1-4H3,(H,25,29)/b24-14+.
What are the key properties of [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate has a molecular weight of 465.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19659820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).