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

C11H8ClIN2O2 — CID 122555187

IUPACmethyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2cc(I)cn2)ccc1Cl
InChIInChI=1S/C11H8ClIN2O2/c1-17-11(16)9-4-8(2-3-10(9)12)15-6-7(13)5-14-15/h2-6H,1H3
InChIKeyVOYWXRAGUBKEJP-UHFFFAOYSA-N
MW362.55 g/mol
LogP2.92
Rot. Bonds2

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

methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate (PubChem CID 122555187) has the molecular formula C11H8ClIN2O2 and a molecular weight of 362.55 g/mol. Its IUPAC name is methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate
PubChem CID122555187
Molecular FormulaC11H8ClIN2O2
Molecular Weight362.55 g/mol
Exact Mass361.93
IUPAC Namemethyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2cc(I)cn2)ccc1Cl
InChIInChI=1S/C11H8ClIN2O2/c1-17-11(16)9-4-8(2-3-10(9)12)15-6-7(13)5-14-15/h2-6H,1H3
InChIKeyVOYWXRAGUBKEJP-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate
CID 107197122
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
1-(3-chlorophenyl)-4-iodopyrazole
CID 171439876
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate
CID 158275466
methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
CID 139225097
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
CID 121399275
methyl 2-chloro-5-[(1R,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 26475613
methyl 2-chloro-5-[(1R,2R,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7125318

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate?
The IUPAC name of methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate (CID 122555187) is methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate is COC(=O)c1cc(-n2cc(I)cn2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate?
The InChIKey is VOYWXRAGUBKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O2/c1-17-11(16)9-4-8(2-3-10(9)12)15-6-7(13)5-14-15/h2-6H,1H3.
What are the key properties of methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate?
methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate has a molecular weight of 362.55 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate is sourced from PubChem (CID 122555187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).