1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

C15H26BrN3O — CID 104994465

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCCc1nn(C)c(CC(CCC2CCCO2)NC)c1Br
InChIInChI=1S/C15H26BrN3O/c1-4-13-15(16)14(19(3)18-13)10-11(17-2)7-8-12-6-5-9-20-12/h11-12,17H,4-10H2,1-3H3
InChIKeyVMPWJDBIQXXRAV-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.83
Rot. Bonds7

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (PubChem CID 104994465) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
PubChem CID104994465
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCCc1nn(C)c(CC(CCC2CCCO2)NC)c1Br
InChIInChI=1S/C15H26BrN3O/c1-4-13-15(16)14(19(3)18-13)10-11(17-2)7-8-12-6-5-9-20-12/h11-12,17H,4-10H2,1-3H3
InChIKeyVMPWJDBIQXXRAV-UHFFFAOYSA-N
XLogP2.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
N-methyl-1-(1-methylpyrazol-3-yl)-4-(oxolan-2-yl)butan-2-amine
CID 105025317
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660678
1-(2-ethyl-5-methylpyrazol-3-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 105002584
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105035142
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105157506
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol
CID 115814532
N-methyl-4-(oxolan-2-yl)-1-(4-propan-2-ylphenyl)butan-2-amine
CID 115844160
1-(2-bromo-3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 105020405
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
CID 104996517
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569735
N-methyl-4-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)butan-2-amine
CID 105014941

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (CID 104994465) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is CCc1nn(C)c(CC(CCC2CCCO2)NC)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The InChIKey is VMPWJDBIQXXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-4-13-15(16)14(19(3)18-13)10-11(17-2)7-8-12-6-5-9-20-12/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine has a molecular weight of 344.30 g/mol, XLogP of 2.83, 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)-N-methyl-4-(oxolan-2-yl)butan-2-amine is sourced from PubChem (CID 104994465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).