[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol

C14H17BrIN3O — CID 115834987

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)c1ccccc1I
InChIInChI=1S/C14H17BrIN3O/c1-18(2)7-8-19-13(11(15)9-17-19)14(20)10-5-3-4-6-12(10)16/h3-6,9,14,20H,7-8H2,1-2H3
InChIKeyMEVBYHRNHRMVFC-UHFFFAOYSA-N
MW450.12 g/mol
LogP2.89
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol (PubChem CID 115834987) has the molecular formula C14H17BrIN3O and a molecular weight of 450.12 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol
PubChem CID115834987
Molecular FormulaC14H17BrIN3O
Molecular Weight450.12 g/mol
Exact Mass448.96
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)c1ccccc1I
InChIInChI=1S/C14H17BrIN3O/c1-18(2)7-8-19-13(11(15)9-17-19)14(20)10-5-3-4-6-12(10)16/h3-6,9,14,20H,7-8H2,1-2H3
InChIKeyMEVBYHRNHRMVFC-UHFFFAOYSA-N
XLogP2.89
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.12
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methylfuran-3-yl)methanol
CID 114645515
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromo-5-fluorophenyl)methanol
CID 115834985
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylphenyl)methanol
CID 114634948
(4-bromo-2-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
CID 114638567
(2-bromophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 114634907
(2-amino-4-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
CID 114643754
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-bromophenyl)ethanol
CID 114643468
2-[4-bromo-5-[(2-bromophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105208582
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol
CID 107969895
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromo-3-methylphenyl)methanol
CID 114637331

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol (CID 115834987) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol is CN(C)CCn1ncc(Br)c1C(O)c1ccccc1I.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol?
The InChIKey is MEVBYHRNHRMVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrIN3O/c1-18(2)7-8-19-13(11(15)9-17-19)14(20)10-5-3-4-6-12(10)16/h3-6,9,14,20H,7-8H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol has a molecular weight of 450.12 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol is sourced from PubChem (CID 115834987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).