methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate

C13H13FN4O4 — CID 168935528

IUPACmethyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate
SMILESCOC(=O)c1cc(F)c([N+](=O)[O-])c(NCCn2cccn2)c1
InChIInChI=1S/C13H13FN4O4/c1-22-13(19)9-7-10(14)12(18(20)21)11(8-9)15-4-6-17-5-2-3-16-17/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyHEJFGWMEUFYJGY-UHFFFAOYSA-N
MW308.27 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate

methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate (PubChem CID 168935528) has the molecular formula C13H13FN4O4 and a molecular weight of 308.27 g/mol. Its IUPAC name is methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate
PubChem CID168935528
Molecular FormulaC13H13FN4O4
Molecular Weight308.27 g/mol
Exact Mass308.09
IUPAC Namemethyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate
SMILESCOC(=O)c1cc(F)c([N+](=O)[O-])c(NCCn2cccn2)c1
InChIInChI=1S/C13H13FN4O4/c1-22-13(19)9-7-10(14)12(18(20)21)11(8-9)15-4-6-17-5-2-3-16-17/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyHEJFGWMEUFYJGY-UHFFFAOYSA-N
XLogP1.83
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-((4-nitro-1H-pyrazol-1-yl)methyl)benzoate
CID 621410
3-Nitro-4-(1H-pyrazol-1-YL)benzoic acid
CID 1483731
Methyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 591194
ethyl 4-{[(3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 1256540
Ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
CID 58443632
Ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
CID 67403399
Ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
CID 135150745
Methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-fluorobenzoate
CID 138694238
Methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]benzoate
CID 138694257
Methyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-2-fluorobenzoate
CID 138695304
Methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 138695558
Ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate
CID 142382356

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate?
The IUPAC name of methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate (CID 168935528) is methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate?
The canonical SMILES for methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate is COC(=O)c1cc(F)c([N+](=O)[O-])c(NCCn2cccn2)c1.
What is the InChIKey of methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate?
The InChIKey is HEJFGWMEUFYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O4/c1-22-13(19)9-7-10(14)12(18(20)21)11(8-9)15-4-6-17-5-2-3-16-17/h2-3,5,7-8,15H,4,6H2,1H3.
What are the key properties of methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate?
methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate has a molecular weight of 308.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate is sourced from PubChem (CID 168935528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).