tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate

C10H16IN3O2 — CID 155822698

IUPACtert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
SMILESCCn1ncc(NC(=O)OC(C)(C)C)c1I
InChIInChI=1S/C10H16IN3O2/c1-5-14-8(11)7(6-12-14)13-9(15)16-10(2,3)4/h6H,5H2,1-4H3,(H,13,15)
InChIKeyYPUVOIRDEIHJPP-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate

tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate (PubChem CID 155822698) has the molecular formula C10H16IN3O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
PubChem CID155822698
Molecular FormulaC10H16IN3O2
Molecular Weight337.16 g/mol
Exact Mass337.03
IUPAC Nametert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
SMILESCCn1ncc(NC(=O)OC(C)(C)C)c1I
InChIInChI=1S/C10H16IN3O2/c1-5-14-8(11)7(6-12-14)13-9(15)16-10(2,3)4/h6H,5H2,1-4H3,(H,13,15)
InChIKeyYPUVOIRDEIHJPP-UHFFFAOYSA-N
XLogP2.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
tert-butyl N-(1-fluorosulfanyl-5-methylpyrazol-4-yl)carbamate;ethane
CID 142427527
tert-butyl N-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamate
CID 86775149
tert-butyl N-[5-(1-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384087
tert-butyl N-(7-oxo-6H-pyrazolo[1,5-c]pyrimidin-3-yl)carbamate
CID 171775901
tert-butyl N-[5-[(2-ethylpyrazol-3-yl)methylamino]-2-pyridinyl]carbamate
CID 103845203
methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate
CID 134607430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate (CID 155822698) is tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate is CCn1ncc(NC(=O)OC(C)(C)C)c1I.
What is the InChIKey of tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate?
The InChIKey is YPUVOIRDEIHJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O2/c1-5-14-8(11)7(6-12-14)13-9(15)16-10(2,3)4/h6H,5H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate?
tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate has a molecular weight of 337.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate is sourced from PubChem (CID 155822698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).