methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate

C12H10IN3O3 — CID 3584786

IUPACmethyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]ncc2I)c1
InChIInChI=1S/C12H10IN3O3/c1-19-12(18)7-3-2-4-8(5-7)15-11(17)10-9(13)6-14-16-10/h2-6H,1H3,(H,14,16)(H,15,17)
InChIKeyGZVBWVRAHUQBSA-UHFFFAOYSA-N
MW371.13 g/mol
LogP2.05
Rot. Bonds3

About methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate

methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate (PubChem CID 3584786) has the molecular formula C12H10IN3O3 and a molecular weight of 371.13 g/mol. Its IUPAC name is methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate
PubChem CID3584786
Molecular FormulaC12H10IN3O3
Molecular Weight371.13 g/mol
Exact Mass370.98
IUPAC Namemethyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]ncc2I)c1
InChIInChI=1S/C12H10IN3O3/c1-19-12(18)7-3-2-4-8(5-7)15-11(17)10-9(13)6-14-16-10/h2-6H,1H3,(H,14,16)(H,15,17)
InChIKeyGZVBWVRAHUQBSA-UHFFFAOYSA-N
XLogP2.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate (CID 3584786) is methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2[nH]ncc2I)c1.
What is the InChIKey of methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate?
The InChIKey is GZVBWVRAHUQBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O3/c1-19-12(18)7-3-2-4-8(5-7)15-11(17)10-9(13)6-14-16-10/h2-6H,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate?
methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate has a molecular weight of 371.13 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 3584786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).