1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine

C12H22BrN3O — CID 105157635

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine
SMILESCCOCCC(N)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H22BrN3O/c1-4-10-12(13)11(16(3)15-10)8-9(14)6-7-17-5-2/h9H,4-8,14H2,1-3H3
InChIKeyUBAORNHTBDPZQU-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.04
Rot. Bonds7

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine (PubChem CID 105157635) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine
PubChem CID105157635
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine
SMILESCCOCCC(N)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H22BrN3O/c1-4-10-12(13)11(16(3)15-10)8-9(14)6-7-17-5-2/h9H,4-8,14H2,1-3H3
InChIKeyUBAORNHTBDPZQU-UHFFFAOYSA-N
XLogP2.04
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092896
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927949
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616432
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79198588
(2R)-2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702766
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one
CID 105107719
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-ethylpentan-2-yl]hydrazine
CID 105314862
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
CID 83226584
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine (CID 105157635) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine is CCOCCC(N)Cc1c(Br)c(CC)nn1C.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine?
The InChIKey is UBAORNHTBDPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-4-10-12(13)11(16(3)15-10)8-9(14)6-7-17-5-2/h9H,4-8,14H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine has a molecular weight of 304.23 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine is sourced from PubChem (CID 105157635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).