8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride

C11H8FIN4O — CID 57444154

IUPAC8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride
SMILESCn1nc(C(=O)F)c2c1-c1nc(I)ncc1CC2
InChIInChI=1S/C11H8FIN4O/c1-17-9-6(8(16-17)10(12)18)3-2-5-4-14-11(13)15-7(5)9/h4H,2-3H2,1H3
InChIKeyLTHMFVACGIGYCO-UHFFFAOYSA-N
MW358.11 g/mol
LogP1.69
Rot. Bonds1

About 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride

8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride (PubChem CID 57444154) has the molecular formula C11H8FIN4O and a molecular weight of 358.11 g/mol. Its IUPAC name is 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride.

Molecular Properties

Compound Name8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride
PubChem CID57444154
Molecular FormulaC11H8FIN4O
Molecular Weight358.11 g/mol
Exact Mass357.97
IUPAC Name8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride
SMILESCn1nc(C(=O)F)c2c1-c1nc(I)ncc1CC2
InChIInChI=1S/C11H8FIN4O/c1-17-9-6(8(16-17)10(12)18)3-2-5-4-14-11(13)15-7(5)9/h4H,2-3H2,1H3
InChIKeyLTHMFVACGIGYCO-UHFFFAOYSA-N
XLogP1.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride?
The IUPAC name of 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride (CID 57444154) is 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride.
What is the SMILES notation for 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride?
The canonical SMILES for 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride is Cn1nc(C(=O)F)c2c1-c1nc(I)ncc1CC2.
What is the InChIKey of 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride?
The InChIKey is LTHMFVACGIGYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN4O/c1-17-9-6(8(16-17)10(12)18)3-2-5-4-14-11(13)15-7(5)9/h4H,2-3H2,1H3.
What are the key properties of 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride?
8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride has a molecular weight of 358.11 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride is sourced from PubChem (CID 57444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).