[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

C13H16BrIN4O — CID 164718817

IUPAC[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCc1nn(CC2CC2)c(Br)c1C(O)c1cn(C)nc1I
InChIInChI=1S/C13H16BrIN4O/c1-7-10(11(20)9-6-18(2)17-13(9)15)12(14)19(16-7)5-8-3-4-8/h6,8,11,20H,3-5H2,1-2H3
InChIKeyLAMMOIYKBNLABL-UHFFFAOYSA-N
MW451.11 g/mol
LogP2.78
Rot. Bonds4

About [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164718817) has the molecular formula C13H16BrIN4O and a molecular weight of 451.11 g/mol. Its IUPAC name is [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164718817
Molecular FormulaC13H16BrIN4O
Molecular Weight451.11 g/mol
Exact Mass449.96
IUPAC Name[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCc1nn(CC2CC2)c(Br)c1C(O)c1cn(C)nc1I
InChIInChI=1S/C13H16BrIN4O/c1-7-10(11(20)9-6-18(2)17-13(9)15)12(14)19(16-7)5-8-3-4-8/h6,8,11,20H,3-5H2,1-2H3
InChIKeyLAMMOIYKBNLABL-UHFFFAOYSA-N
XLogP2.78
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 52.78
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-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 164718817) is [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is Cc1nn(CC2CC2)c(Br)c1C(O)c1cn(C)nc1I.
What is the InChIKey of [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is LAMMOIYKBNLABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIN4O/c1-7-10(11(20)9-6-18(2)17-13(9)15)12(14)19(16-7)5-8-3-4-8/h6,8,11,20H,3-5H2,1-2H3.
What are the key properties of [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 451.11 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164718817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).