4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid

C43H39F4N9O16 — CID 158008975

IUPAC4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid
SMILESCCOC(=O)c1ccc(-n2nc(C)cc2C(F)(F)F)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(-n2nc(C)cc2C)c([N+](=O)[O-])c1.NCc1ccc(C(=O)O)cc1[N+](=O)[O-].O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F3N3O4.C14H15N3O4.C8H8N2O4.C7H4FNO4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-12(14(15,16)17)6-8(2)18-19;1-4-21-14(18)11-5-6-12(13(8-11)17(19)20)16-10(3)7-9(2)15-16;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h4-7H,3H2,1-2H3;5-8H,4H2,1-3H3;1-3H,4,9H2,(H,11,12);1-3H,(H,10,11)
InChIKeyFEQLBMWRYPARAB-UHFFFAOYSA-N
MW1013.82 g/mol
LogP8.04
Rot. Bonds13

About 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid

4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid (PubChem CID 158008975) has the molecular formula C43H39F4N9O16 and a molecular weight of 1013.82 g/mol. Its IUPAC name is 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid
PubChem CID158008975
Molecular FormulaC43H39F4N9O16
Molecular Weight1013.82 g/mol
Exact Mass1013.25
IUPAC Name4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid
SMILESCCOC(=O)c1ccc(-n2nc(C)cc2C(F)(F)F)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(-n2nc(C)cc2C)c([N+](=O)[O-])c1.NCc1ccc(C(=O)O)cc1[N+](=O)[O-].O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F3N3O4.C14H15N3O4.C8H8N2O4.C7H4FNO4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-12(14(15,16)17)6-8(2)18-19;1-4-21-14(18)11-5-6-12(13(8-11)17(19)20)16-10(3)7-9(2)15-16;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h4-7H,3H2,1-2H3;5-8H,4H2,1-3H3;1-3H,4,9H2,(H,11,12);1-3H,(H,10,11)
InChIKeyFEQLBMWRYPARAB-UHFFFAOYSA-N
XLogP8.04
TPSA361.42 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.82
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid with MolForge

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Related Compounds

(4-Amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 159006484
Ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
CID 160877276

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid?
The IUPAC name of 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid (CID 158008975) is 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid.
What is the SMILES notation for 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid?
The canonical SMILES for 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid is CCOC(=O)c1ccc(-n2nc(C)cc2C(F)(F)F)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(-n2nc(C)cc2C)c([N+](=O)[O-])c1.NCc1ccc(C(=O)O)cc1[N+](=O)[O-].O=C(O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid?
The InChIKey is FEQLBMWRYPARAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4.C14H15N3O4.C8H8N2O4.C7H4FNO4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-12(14(15,16)17)6-8(2)18-19;1-4-21-14(18)11-5-6-12(13(8-11)17(19)20)16-10(3)7-9(2)15-16;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h4-7H,3H2,1-2H3;5-8H,4H2,1-3H3;1-3H,4,9H2,(H,11,12);1-3H,(H,10,11).
What are the key properties of 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid?
4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid has a molecular weight of 1013.82 g/mol, XLogP of 8.04, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-nitrobenzoic acid;ethyl 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzoate;ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-fluoro-3-nitrobenzoic acid is sourced from PubChem (CID 158008975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).