1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine

C12H22BrN3O — CID 103029384

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1c(Br)cnn1C(C)C
InChIInChI=1S/C12H22BrN3O/c1-8(2)16-11(9(13)7-15-16)10(14)6-12(3,4)17-5/h7-8,10H,6,14H2,1-5H3
InChIKeyNTBLNGKLFMDJTK-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.04
Rot. Bonds5

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine (PubChem CID 103029384) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
PubChem CID103029384
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1c(Br)cnn1C(C)C
InChIInChI=1S/C12H22BrN3O/c1-8(2)16-11(9(13)7-15-16)10(14)6-12(3,4)17-5/h7-8,10H,6,14H2,1-5H3
InChIKeyNTBLNGKLFMDJTK-UHFFFAOYSA-N
XLogP3.04
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine (CID 103029384) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine is COC(C)(C)CC(N)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
The InChIKey is NTBLNGKLFMDJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-8(2)16-11(9(13)7-15-16)10(14)6-12(3,4)17-5/h7-8,10H,6,14H2,1-5H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine has a molecular weight of 304.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103029384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).