tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate

C19H30IN3O6 — CID 59363937

IUPACtert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate
SMILESCc1c(I)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30IN3O6/c1-11-12(20)13(21-23(11)16(26)29-19(8,9)10)22(14(24)27-17(2,3)4)15(25)28-18(5,6)7/h1-10H3
InChIKeyXEOOLOKSKFJCMA-UHFFFAOYSA-N
MW523.37 g/mol
LogP5.26
Rot. Bonds1

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate (PubChem CID 59363937) has the molecular formula C19H30IN3O6 and a molecular weight of 523.37 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate
PubChem CID59363937
Molecular FormulaC19H30IN3O6
Molecular Weight523.37 g/mol
Exact Mass523.12
IUPAC Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate
SMILESCc1c(I)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30IN3O6/c1-11-12(20)13(21-23(11)16(26)29-19(8,9)10)22(14(24)27-17(2,3)4)15(25)28-18(5,6)7/h1-10H3
InChIKeyXEOOLOKSKFJCMA-UHFFFAOYSA-N
XLogP5.26
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate (CID 59363937) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate is Cc1c(I)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate?
The InChIKey is XEOOLOKSKFJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30IN3O6/c1-11-12(20)13(21-23(11)16(26)29-19(8,9)10)22(14(24)27-17(2,3)4)15(25)28-18(5,6)7/h1-10H3.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate has a molecular weight of 523.37 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 59363937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).