(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol

C12H14BrIN4O — CID 164719032

IUPAC(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol
SMILESCn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I
InChIInChI=1S/C12H14BrIN4O/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7/h5-7,10,19H,2-4H2,1H3
InChIKeyGQROISCBQLCGRJ-UHFFFAOYSA-N
MW437.08 g/mol
LogP2.79
Rot. Bonds3

About (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol

(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164719032) has the molecular formula C12H14BrIN4O and a molecular weight of 437.08 g/mol. Its IUPAC name is (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164719032
Molecular FormulaC12H14BrIN4O
Molecular Weight437.08 g/mol
Exact Mass435.94
IUPAC Name(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol
SMILESCn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I
InChIInChI=1S/C12H14BrIN4O/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7/h5-7,10,19H,2-4H2,1H3
InChIKeyGQROISCBQLCGRJ-UHFFFAOYSA-N
XLogP2.79
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.08
LogP ≤ 52.79
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 (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol (CID 164719032) is (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol is Cn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I.
What is the InChIKey of (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is GQROISCBQLCGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN4O/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7/h5-7,10,19H,2-4H2,1H3.
What are the key properties of (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 437.08 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).