tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole

C12H15I2N3O2 — CID 158312194

IUPACtert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole
SMILESCC(C)(C)OC(=O)n1cc(I)cn1.IC1=CCN=C1
InChIInChI=1S/C8H11IN2O2.C4H4IN/c1-8(2,3)13-7(12)11-5-6(9)4-10-11;5-4-1-2-6-3-4/h4-5H,1-3H3;1,3H,2H2
InChIKeyGNUUJOZBWZUIHM-UHFFFAOYSA-N
MW487.08 g/mol
LogP3.66
Rot. Bonds

About tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole

tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole (PubChem CID 158312194) has the molecular formula C12H15I2N3O2 and a molecular weight of 487.08 g/mol. Its IUPAC name is tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole.

Molecular Properties

Compound Nametert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole
PubChem CID158312194
Molecular FormulaC12H15I2N3O2
Molecular Weight487.08 g/mol
Exact Mass486.93
IUPAC Nametert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole
SMILESCC(C)(C)OC(=O)n1cc(I)cn1.IC1=CCN=C1
InChIInChI=1S/C8H11IN2O2.C4H4IN/c1-8(2,3)13-7(12)11-5-6(9)4-10-11;5-4-1-2-6-3-4/h4-5H,1-3H3;1,3H,2H2
InChIKeyGNUUJOZBWZUIHM-UHFFFAOYSA-N
XLogP3.66
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.08
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl 5-(4-iodopyrazol-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77248319
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
CID 160621403
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153
tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
CID 134821945
tert-butyl 2-(4-iodopyrazol-1-yl)propanoate
CID 66338482
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
CID 140618184
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
CID 90729528
tert-butyl pyrazole-1-carboxylate
CID 14499414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole?
The IUPAC name of tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole (CID 158312194) is tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole.
What is the SMILES notation for tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole?
The canonical SMILES for tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole is CC(C)(C)OC(=O)n1cc(I)cn1.IC1=CCN=C1.
What is the InChIKey of tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole?
The InChIKey is GNUUJOZBWZUIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2.C4H4IN/c1-8(2,3)13-7(12)11-5-6(9)4-10-11;5-4-1-2-6-3-4/h4-5H,1-3H3;1,3H,2H2.
What are the key properties of tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole?
tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole has a molecular weight of 487.08 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole is sourced from PubChem (CID 158312194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).