tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate

C10H15IN2O2 — CID 135397508

IUPACtert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate
SMILESCc1cc(I)n(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H15IN2O2/c1-7-5-8(11)13(12-7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3
InChIKeyIOKHBIJNOCFBNS-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate

tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate (PubChem CID 135397508) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate
PubChem CID135397508
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Nametert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate
SMILESCc1cc(I)n(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H15IN2O2/c1-7-5-8(11)13(12-7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3
InChIKeyIOKHBIJNOCFBNS-UHFFFAOYSA-N
XLogP2.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(5-fluoro-3-methylpyrazol-1-yl)acetate
CID 135396663
tert-butyl 2-(3-iodo-5-methylpyrazol-1-yl)acetate
CID 135395562
tert-butyl 2-(3,4-dichloro-6-oxopyridazin-1-yl)acetate
CID 164914330
tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate
CID 134163721
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
tert-butyl 2-(4-iodotriazol-2-yl)acetate
CID 165139514
tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate
CID 178100346
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
CID 126643408
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine
CID 70352199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate (CID 135397508) is tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate is Cc1cc(I)n(CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate?
The InChIKey is IOKHBIJNOCFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-7-5-8(11)13(12-7)6-9(14)15-10(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate?
tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate has a molecular weight of 322.15 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 135397508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).