N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine

C15H25BrClN3 — CID 102860688

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine
SMILESCCc1nn(CC)c(CN(CCCCl)C2CCC2)c1Br
InChIInChI=1S/C15H25BrClN3/c1-3-13-15(16)14(20(4-2)18-13)11-19(10-6-9-17)12-7-5-8-12/h12H,3-11H2,1-2H3
InChIKeyUIYXZOVNFBLBSW-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.21
Rot. Bonds8

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine (PubChem CID 102860688) has the molecular formula C15H25BrClN3 and a molecular weight of 362.74 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine
PubChem CID102860688
Molecular FormulaC15H25BrClN3
Molecular Weight362.74 g/mol
Exact Mass361.09
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine
SMILESCCc1nn(CC)c(CN(CCCCl)C2CCC2)c1Br
InChIInChI=1S/C15H25BrClN3/c1-3-13-15(16)14(20(4-2)18-13)11-19(10-6-9-17)12-7-5-8-12/h12H,3-11H2,1-2H3
InChIKeyUIYXZOVNFBLBSW-UHFFFAOYSA-N
XLogP4.21
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentanamine
CID 80673564
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-methylamino]propan-1-ol
CID 114230746
4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79113863
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484847
methyl 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-cyclopentylamino]acetate
CID 115536721
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112663836
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
CID 104679680
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(3-chloropropyl)cyclobutanamine
CID 102860421
4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
CID 107383751
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 104691386
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425804

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine (CID 102860688) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine is CCc1nn(CC)c(CN(CCCCl)C2CCC2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine?
The InChIKey is UIYXZOVNFBLBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrClN3/c1-3-13-15(16)14(20(4-2)18-13)11-19(10-6-9-17)12-7-5-8-12/h12H,3-11H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine has a molecular weight of 362.74 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(3-chloropropyl)cyclobutanamine is sourced from PubChem (CID 102860688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).