tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate

C9H14IN3O2 — CID 166527324

IUPACtert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(N)c1I
InChIInChI=1S/C9H14IN3O2/c1-5-6(10)7(11)13(12-5)8(14)15-9(2,3)4/h11H2,1-4H3
InChIKeyCCXWWIOTMHBBKC-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.16
Rot. Bonds

About tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate

tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate (PubChem CID 166527324) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate
PubChem CID166527324
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Nametert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(N)c1I
InChIInChI=1S/C9H14IN3O2/c1-5-6(10)7(11)13(12-5)8(14)15-9(2,3)4/h11H2,1-4H3
InChIKeyCCXWWIOTMHBBKC-UHFFFAOYSA-N
XLogP2.16
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate (CID 166527324) is tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(N)c1I.
What is the InChIKey of tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate?
The InChIKey is CCXWWIOTMHBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-5-6(10)7(11)13(12-5)8(14)15-9(2,3)4/h11H2,1-4H3.
What are the key properties of tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate?
tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate has a molecular weight of 323.13 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-iodo-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 166527324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).