[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate

C12H10IN3O3 — CID 55646238

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1ccn[nH]1)Nc1ccccc1I
InChIInChI=1S/C12H10IN3O3/c13-8-3-1-2-4-9(8)15-11(17)7-19-12(18)10-5-6-14-16-10/h1-6H,7H2,(H,14,16)(H,15,17)
InChIKeyPECHUELCKRDQAV-UHFFFAOYSA-N
MW371.13 g/mol
LogP1.81
Rot. Bonds4

About [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate

[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate (PubChem CID 55646238) has the molecular formula C12H10IN3O3 and a molecular weight of 371.13 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
PubChem CID55646238
Molecular FormulaC12H10IN3O3
Molecular Weight371.13 g/mol
Exact Mass370.98
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1ccn[nH]1)Nc1ccccc1I
InChIInChI=1S/C12H10IN3O3/c13-8-3-1-2-4-9(8)15-11(17)7-19-12(18)10-5-6-14-16-10/h1-6H,7H2,(H,14,16)(H,15,17)
InChIKeyPECHUELCKRDQAV-UHFFFAOYSA-N
XLogP1.81
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate
CID 46428948
[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2636059
[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639271
[2-(methylcarbamoylamino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 46428902
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908484
[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate
CID 35222238
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 46428827
N-(2-iodophenyl)-2-propan-2-yloxyacetamide
CID 47416512
[2-(2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543923
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 9310726

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate (CID 55646238) is [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate is O=C(COC(=O)c1ccn[nH]1)Nc1ccccc1I.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The InChIKey is PECHUELCKRDQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O3/c13-8-3-1-2-4-9(8)15-11(17)7-19-12(18)10-5-6-14-16-10/h1-6H,7H2,(H,14,16)(H,15,17).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate?
[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate has a molecular weight of 371.13 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 55646238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).