methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate

C25H23N5O5 — CID 122445454

IUPACmethyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3cccc(CCn4nc(C)cc4[N+](=O)[O-])c3)ccc2=O)c1
InChIInChI=1S/C25H23N5O5/c1-17-13-23(30(33)34)28(26-17)12-11-18-5-3-7-20(14-18)22-9-10-24(31)29(27-22)16-19-6-4-8-21(15-19)25(32)35-2/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyIKRSVHUMZWECTI-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.40
Rot. Bonds8

About methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate

methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate (PubChem CID 122445454) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
PubChem CID122445454
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Namemethyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3cccc(CCn4nc(C)cc4[N+](=O)[O-])c3)ccc2=O)c1
InChIInChI=1S/C25H23N5O5/c1-17-13-23(30(33)34)28(26-17)12-11-18-5-3-7-20(14-18)22-9-10-24(31)29(27-22)16-19-6-4-8-21(15-19)25(32)35-2/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyIKRSVHUMZWECTI-UHFFFAOYSA-N
XLogP3.40
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 2-[4-(5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 5054321
Methyl 4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 590856
3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 840116
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19283069
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19283086
Methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate
CID 38307499
3-[(5-Methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 5215823
methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 47074585
Methyl 4-[(2-benzyl-5-nitropyrazole-3-carbonyl)amino]benzoate
CID 4169722
methyl 4-({[(5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoate
CID 5301199
3-(3-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 67191930
CID 122445437
CID 122445437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate (CID 122445454) is methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3cccc(CCn4nc(C)cc4[N+](=O)[O-])c3)ccc2=O)c1.
What is the InChIKey of methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The InChIKey is IKRSVHUMZWECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-17-13-23(30(33)34)28(26-17)12-11-18-5-3-7-20(14-18)22-9-10-24(31)29(27-22)16-19-6-4-8-21(15-19)25(32)35-2/h3-10,13-15H,11-12,16H2,1-2H3.
What are the key properties of methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate has a molecular weight of 473.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-[2-(3-methyl-5-nitropyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 122445454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).