methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

C23H22F6IN4O4+ — CID 160708005

IUPACmethyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C2=CC(C)N=[N+]2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(I)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H14F3N3O2.C9H7F3INO2/c1-7-4-12(20(2)19-7)8-5-9(13(21)22-3)11(18)6-10(8)14(15,16)17;1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12/h4-7H,1-3H3,(H-,18,21);2-3H,14H2,1H3/p+1
InChIKeyRCWYKRPVFVSZIA-UHFFFAOYSA-O
MW659.35 g/mol
LogP5.59
Rot. Bonds3

About methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate (PubChem CID 160708005) has the molecular formula C23H22F6IN4O4+ and a molecular weight of 659.35 g/mol. Its IUPAC name is methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
PubChem CID160708005
Molecular FormulaC23H22F6IN4O4+
Molecular Weight659.35 g/mol
Exact Mass659.06
IUPAC Namemethyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C2=CC(C)N=[N+]2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(I)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H14F3N3O2.C9H7F3INO2/c1-7-4-12(20(2)19-7)8-5-9(13(21)22-3)11(18)6-10(8)14(15,16)17;1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12/h4-7H,1-3H3,(H-,18,21);2-3H,14H2,1H3/p+1
InChIKeyRCWYKRPVFVSZIA-UHFFFAOYSA-O
XLogP5.59
TPSA120.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.35
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate (CID 160708005) is methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate is COC(=O)c1cc(C2=CC(C)N=[N+]2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(I)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate?
The InChIKey is RCWYKRPVFVSZIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14F3N3O2.C9H7F3INO2/c1-7-4-12(20(2)19-7)8-5-9(13(21)22-3)11(18)6-10(8)14(15,16)17;1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12/h4-7H,1-3H3,(H-,18,21);2-3H,14H2,1H3/p+1.
What are the key properties of methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate has a molecular weight of 659.35 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 160708005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).