methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate

C11H9ClIN3O2 — CID 107197122

IUPACmethyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1-n1cc(I)cn1
InChIInChI=1S/C11H9ClIN3O2/c1-18-11(17)8-2-7(14)3-9(12)10(8)16-5-6(13)4-15-16/h2-5H,14H2,1H3
InChIKeyIHKCZMLUOKLYNK-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.50
Rot. Bonds2

About methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate

methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate (PubChem CID 107197122) has the molecular formula C11H9ClIN3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate
PubChem CID107197122
Molecular FormulaC11H9ClIN3O2
Molecular Weight377.57 g/mol
Exact Mass376.94
IUPAC Namemethyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1-n1cc(I)cn1
InChIInChI=1S/C11H9ClIN3O2/c1-18-11(17)8-2-7(14)3-9(12)10(8)16-5-6(13)4-15-16/h2-5H,14H2,1H3
InChIKeyIHKCZMLUOKLYNK-UHFFFAOYSA-N
XLogP2.50
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate
CID 122555187
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
CID 107197073
ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
CID 107197136
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
5-amino-3-chloro-2-(4-chloropyrazol-1-yl)benzoic acid
CID 107197071
methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate
CID 107197064
5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 107197120
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
3,5-dichloro-4-(4-methylpyrazol-1-yl)aniline
CID 106890907
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
CID 107195880

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate (CID 107197122) is methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate is COC(=O)c1cc(N)cc(Cl)c1-n1cc(I)cn1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate?
The InChIKey is IHKCZMLUOKLYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2/c1-18-11(17)8-2-7(14)3-9(12)10(8)16-5-6(13)4-15-16/h2-5H,14H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate has a molecular weight of 377.57 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate is sourced from PubChem (CID 107197122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).