iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate

C11H15IN4O4 — CID 163986191

IUPACiodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate
SMILESNC(=O)c1c(N)c(C(=O)OI)nn1CCOC1CCC1
InChIInChI=1S/C11H15IN4O4/c12-20-11(18)8-7(13)9(10(14)17)16(15-8)4-5-19-6-2-1-3-6/h6H,1-5,13H2,(H2,14,17)
InChIKeyTWNYGUFNYPFFQD-UHFFFAOYSA-N
MW394.17 g/mol
LogP0.64
Rot. Bonds6

About iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate

iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate (PubChem CID 163986191) has the molecular formula C11H15IN4O4 and a molecular weight of 394.17 g/mol. Its IUPAC name is iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameiodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate
PubChem CID163986191
Molecular FormulaC11H15IN4O4
Molecular Weight394.17 g/mol
Exact Mass394.01
IUPAC Nameiodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate
SMILESNC(=O)c1c(N)c(C(=O)OI)nn1CCOC1CCC1
InChIInChI=1S/C11H15IN4O4/c12-20-11(18)8-7(13)9(10(14)17)16(15-8)4-5-19-6-2-1-3-6/h6H,1-5,13H2,(H2,14,17)
InChIKeyTWNYGUFNYPFFQD-UHFFFAOYSA-N
XLogP0.64
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate?
The IUPAC name of iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate (CID 163986191) is iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate.
What is the SMILES notation for iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate?
The canonical SMILES for iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate is NC(=O)c1c(N)c(C(=O)OI)nn1CCOC1CCC1.
What is the InChIKey of iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate?
The InChIKey is TWNYGUFNYPFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O4/c12-20-11(18)8-7(13)9(10(14)17)16(15-8)4-5-19-6-2-1-3-6/h6H,1-5,13H2,(H2,14,17).
What are the key properties of iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate?
iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate has a molecular weight of 394.17 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-amino-5-carbamoyl-1-(2-cyclobutyloxyethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 163986191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).