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

C22H20ClN5O5 — CID 19659864

IUPAC[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O5/c1-13(24-25-20(29)12-27-15(3)21(28(31)32)14(2)26-27)18-6-4-5-7-19(18)33-22(30)16-8-10-17(23)11-9-16/h4-11H,12H2,1-3H3,(H,25,29)/b24-13+
InChIKeyGDHJSTFHVFFSHU-ZMOGYAJESA-N
MW469.89 g/mol
LogP3.82
Rot. Bonds7

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

[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (PubChem CID 19659864) has the molecular formula C22H20ClN5O5 and a molecular weight of 469.89 g/mol. Its IUPAC name is [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
PubChem CID19659864
Molecular FormulaC22H20ClN5O5
Molecular Weight469.89 g/mol
Exact Mass469.12
IUPAC Name[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O5/c1-13(24-25-20(29)12-27-15(3)21(28(31)32)14(2)26-27)18-6-4-5-7-19(18)33-22(30)16-8-10-17(23)11-9-16/h4-11H,12H2,1-3H3,(H,25,29)/b24-13+
InChIKeyGDHJSTFHVFFSHU-ZMOGYAJESA-N
XLogP3.82
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19659820
N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19660892
N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19661517
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
CID 44726903
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
CID 4062894
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (CID 19659864) is [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The InChIKey is GDHJSTFHVFFSHU-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H20ClN5O5/c1-13(24-25-20(29)12-27-15(3)21(28(31)32)14(2)26-27)18-6-4-5-7-19(18)33-22(30)16-8-10-17(23)11-9-16/h4-11H,12H2,1-3H3,(H,25,29)/b24-13+.
What are the key properties of [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate has a molecular weight of 469.89 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19659864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).