2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol

C14H17BrClN3O — CID 115990580

IUPAC2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol
SMILESCCc1nn(C)cc1C(CO)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClN3O/c1-3-13-10(7-19(2)18-13)14(8-20)17-9-4-5-12(16)11(15)6-9/h4-7,14,17,20H,3,8H2,1-2H3
InChIKeyQFFFBBNIECIBHS-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.54
Rot. Bonds5

About 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol

2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol (PubChem CID 115990580) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol
PubChem CID115990580
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol
SMILESCCc1nn(C)cc1C(CO)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClN3O/c1-3-13-10(7-19(2)18-13)14(8-20)17-9-4-5-12(16)11(15)6-9/h4-7,14,17,20H,3,8H2,1-2H3
InChIKeyQFFFBBNIECIBHS-UHFFFAOYSA-N
XLogP3.54
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-chloroanilino)-2-(1-ethylpyrazol-4-yl)ethanol
CID 103570282
2-(4-chloroanilino)-2-(1,3-dimethylpyrazol-4-yl)ethanol
CID 83090064
2-(3,4-dichlorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 112670375
1-(3-ethyl-1-methylpyrazol-4-yl)-N-phenylethane-1,2-diamine
CID 112669491
2-(2,5-dichlorophenyl)-N-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)ethanamine
CID 102812420
2-(cyclopropylamino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 112670719
N-(2-chlorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 112669529
2-(3-chloro-4-pyridinyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
CID 102812500
2-(3-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)acetonitrile
CID 112669629
[2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethyl]hydrazine
CID 106868302
2-(2-bromo-5-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
CID 102812202
3-[[2-amino-1-(3-ethyl-1-methylpyrazol-4-yl)ethyl]amino]propan-1-ol
CID 112669542

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol (CID 115990580) is 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol is CCc1nn(C)cc1C(CO)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol?
The InChIKey is QFFFBBNIECIBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-3-13-10(7-19(2)18-13)14(8-20)17-9-4-5-12(16)11(15)6-9/h4-7,14,17,20H,3,8H2,1-2H3.
What are the key properties of 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol?
2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol has a molecular weight of 358.67 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 115990580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).