N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine

C13H22BrN3O — CID 114097857

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
SMILESCCn1nc(C)c(Br)c1CNCCOCC1CC1
InChIInChI=1S/C13H22BrN3O/c1-3-17-12(13(14)10(2)16-17)8-15-6-7-18-9-11-4-5-11/h11,15H,3-9H2,1-2H3
InChIKeyZIPBPEKKPXTIBU-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.49
Rot. Bonds8

About N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine (PubChem CID 114097857) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
PubChem CID114097857
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
SMILESCCn1nc(C)c(Br)c1CNCCOCC1CC1
InChIInChI=1S/C13H22BrN3O/c1-3-17-12(13(14)10(2)16-17)8-15-6-7-18-9-11-4-5-11/h11,15H,3-9H2,1-2H3
InChIKeyZIPBPEKKPXTIBU-UHFFFAOYSA-N
XLogP2.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.49
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

4-bromo-5-(cyclopentylmethoxymethyl)-1-ethyl-3-methylpyrazole
CID 66322233
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-cyclopentyloxymethanamine
CID 83228285
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
3-[[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106132006
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584498
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
N-[[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401466
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
2-(cyclopropylmethoxy)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114097894
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293848
N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
CID 115618403

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine (CID 114097857) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine is CCn1nc(C)c(Br)c1CNCCOCC1CC1.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The InChIKey is ZIPBPEKKPXTIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-17-12(13(14)10(2)16-17)8-15-6-7-18-9-11-4-5-11/h11,15H,3-9H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine has a molecular weight of 316.24 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine is sourced from PubChem (CID 114097857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).