2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol

C12H14BrN3O — CID 61049265

IUPAC2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(CO)Nc2ccc(Br)cc2)cn1
InChIInChI=1S/C12H14BrN3O/c1-16-7-9(6-14-16)12(8-17)15-11-4-2-10(13)3-5-11/h2-7,12,15,17H,8H2,1H3
InChIKeyOETURRQFOARAMX-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.33
Rot. Bonds4

About 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol

2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol (PubChem CID 61049265) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol
PubChem CID61049265
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(CO)Nc2ccc(Br)cc2)cn1
InChIInChI=1S/C12H14BrN3O/c1-16-7-9(6-14-16)12(8-17)15-11-4-2-10(13)3-5-11/h2-7,12,15,17H,8H2,1H3
InChIKeyOETURRQFOARAMX-UHFFFAOYSA-N
XLogP2.33
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol
CID 61048451
N-(4-methylphenyl)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 65376288
[2-(4-bromophenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105235895
N-(4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 65383877
2-(4-bromoanilino)-2-(3-bromophenyl)ethanol
CID 61047660
2-(3-bromo-4-chloroanilino)-2-(1-ethylpyrazol-4-yl)ethanol
CID 103570282
2-(2-methylbutylamino)-2-(1-methylpyrazol-4-yl)ethanol
CID 115888089
2-(cyclopropylmethylamino)-2-(1-methylpyrazol-4-yl)ethanol
CID 61055041
2-(4-bromoanilino)-2-(3-bromo-4-fluorophenyl)ethanol
CID 61049859
(2S)-2-amino-2-(1-methylpyrazol-4-yl)ethanol
CID 93471722
1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497248
ethyl 2-(4-methylanilino)-2-(1-methylpyrazol-4-yl)acetate
CID 60991776

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol (CID 61049265) is 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol is Cn1cc(C(CO)Nc2ccc(Br)cc2)cn1.
What is the InChIKey of 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is OETURRQFOARAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-16-7-9(6-14-16)12(8-17)15-11-4-2-10(13)3-5-11/h2-7,12,15,17H,8H2,1H3.
What are the key properties of 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol?
2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 296.17 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 61049265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).