butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C10H14IN3O2 — CID 146597245

IUPACbutyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCCCCOC(=O)N1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C10H14IN3O2/c1-2-3-4-16-10(15)14-5-7-8(6-14)12-13-9(7)11/h2-6H2,1H3,(H,12,13)
InChIKeyQPTHMRXOHFZANA-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.27
Rot. Bonds3

About butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 146597245) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID146597245
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Namebutyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCCCCOC(=O)N1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C10H14IN3O2/c1-2-3-4-16-10(15)14-5-7-8(6-14)12-13-9(7)11/h2-6H2,1H3,(H,12,13)
InChIKeyQPTHMRXOHFZANA-UHFFFAOYSA-N
XLogP2.27
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 146597245) is butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CCCCOC(=O)N1Cc2[nH]nc(I)c2C1.
What is the InChIKey of butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is QPTHMRXOHFZANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-2-3-4-16-10(15)14-5-7-8(6-14)12-13-9(7)11/h2-6H2,1H3,(H,12,13).
What are the key properties of butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 335.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 146597245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).