1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol

C18H18IN3O — CID 143374140

IUPAC1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
SMILESCNCC(O)(c1ccc(I)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C18H18IN3O/c1-20-12-18(23,16-6-8-17(19)9-7-16)15-4-2-13(3-5-15)14-10-21-22-11-14/h2-11,20,23H,12H2,1H3,(H,21,22)
InChIKeyCYBAZQSLJHTXHB-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol

1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol (PubChem CID 143374140) has the molecular formula C18H18IN3O and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
PubChem CID143374140
Molecular FormulaC18H18IN3O
Molecular Weight419.27 g/mol
Exact Mass419.05
IUPAC Name1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
SMILESCNCC(O)(c1ccc(I)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C18H18IN3O/c1-20-12-18(23,16-6-8-17(19)9-7-16)15-4-2-13(3-5-15)14-10-21-22-11-14/h2-11,20,23H,12H2,1H3,(H,21,22)
InChIKeyCYBAZQSLJHTXHB-UHFFFAOYSA-N
XLogP3.14
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol?
The IUPAC name of 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol (CID 143374140) is 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol.
What is the SMILES notation for 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol?
The canonical SMILES for 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol is CNCC(O)(c1ccc(I)cc1)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol?
The InChIKey is CYBAZQSLJHTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O/c1-20-12-18(23,16-6-8-17(19)9-7-16)15-4-2-13(3-5-15)14-10-21-22-11-14/h2-11,20,23H,12H2,1H3,(H,21,22).
What are the key properties of 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol?
1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol has a molecular weight of 419.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol is sourced from PubChem (CID 143374140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).