1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol

C14H18BrN3O — CID 56780231

IUPAC1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
SMILESCc1cnn(CCNCC(O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H18BrN3O/c1-11-8-17-18(10-11)6-5-16-9-14(19)12-3-2-4-13(15)7-12/h2-4,7-8,10,14,16,19H,5-6,9H2,1H3
InChIKeyDQDMTHHFWDMVDU-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.28
Rot. Bonds6

About 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol

1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol (PubChem CID 56780231) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
PubChem CID56780231
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
SMILESCc1cnn(CCNCC(O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H18BrN3O/c1-11-8-17-18(10-11)6-5-16-9-14(19)12-3-2-4-13(15)7-12/h2-4,7-8,10,14,16,19H,5-6,9H2,1H3
InChIKeyDQDMTHHFWDMVDU-UHFFFAOYSA-N
XLogP2.28
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol (CID 56780231) is 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol is Cc1cnn(CCNCC(O)c2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol?
The InChIKey is DQDMTHHFWDMVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11-8-17-18(10-11)6-5-16-9-14(19)12-3-2-4-13(15)7-12/h2-4,7-8,10,14,16,19H,5-6,9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol?
1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol has a molecular weight of 324.22 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol is sourced from PubChem (CID 56780231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).