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

C9H10BrIN4O — CID 164719498

IUPAC(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol
SMILESCn1ncc(C(O)c2cnn(C)c2I)c1Br
InChIInChI=1S/C9H10BrIN4O/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11/h3-4,7,16H,1-2H3
InChIKeySRRAYHYIHGVTBI-UHFFFAOYSA-N
MW397.01 g/mol
LogP1.60
Rot. Bonds2

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

(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164719498) has the molecular formula C9H10BrIN4O and a molecular weight of 397.01 g/mol. Its IUPAC name is (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164719498
Molecular FormulaC9H10BrIN4O
Molecular Weight397.01 g/mol
Exact Mass395.91
IUPAC Name(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol
SMILESCn1ncc(C(O)c2cnn(C)c2I)c1Br
InChIInChI=1S/C9H10BrIN4O/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11/h3-4,7,16H,1-2H3
InChIKeySRRAYHYIHGVTBI-UHFFFAOYSA-N
XLogP1.60
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.01
LogP ≤ 51.60
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-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol (CID 164719498) is (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol is Cn1ncc(C(O)c2cnn(C)c2I)c1Br.
What is the InChIKey of (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is SRRAYHYIHGVTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrIN4O/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11/h3-4,7,16H,1-2H3.
What are the key properties of (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol?
(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 397.01 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).