3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine

C13H23BrClN3 — CID 113499968

IUPAC3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine
SMILESCCc1nn(CC)c(CN(C)CCC(C)Br)c1Cl
InChIInChI=1S/C13H23BrClN3/c1-5-11-13(15)12(18(6-2)16-11)9-17(4)8-7-10(3)14/h10H,5-9H2,1-4H3
InChIKeyMCBTWEGWTWNPJV-UHFFFAOYSA-N
MW336.71 g/mol
LogP3.72
Rot. Bonds7

About 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine

3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine (PubChem CID 113499968) has the molecular formula C13H23BrClN3 and a molecular weight of 336.71 g/mol. Its IUPAC name is 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine
PubChem CID113499968
Molecular FormulaC13H23BrClN3
Molecular Weight336.71 g/mol
Exact Mass335.08
IUPAC Name3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine
SMILESCCc1nn(CC)c(CN(C)CCC(C)Br)c1Cl
InChIInChI=1S/C13H23BrClN3/c1-5-11-13(15)12(18(6-2)16-11)9-17(4)8-7-10(3)14/h10H,5-9H2,1-4H3
InChIKeyMCBTWEGWTWNPJV-UHFFFAOYSA-N
XLogP3.72
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 53.72
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

1-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317930
N-[[3-(aminomethyl)-4-chloro-1-ethylpyrazol-5-yl]methyl]-N-methylethanamine
CID 169145998
1-[[(4-chloro-1,3-diethylpyrazol-5-yl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 114952590
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614313
5-(3-bromo-3-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 113390424
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-methylamino]propan-1-ol
CID 114230746
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-3-methylbutanamide
CID 106344866
4-(4-chloro-1,3-diethylpyrazol-5-yl)-N,N-diethyl-3-hydrazinylbutan-1-amine
CID 105244212
5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole
CID 104846518
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
CID 79077087
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368
4-chloro-5-[2-(chloromethyl)-2,3-dimethylbutyl]-1,3-diethylpyrazole
CID 83152816

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine (CID 113499968) is 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine is CCc1nn(CC)c(CN(C)CCC(C)Br)c1Cl.
What is the InChIKey of 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine?
The InChIKey is MCBTWEGWTWNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrClN3/c1-5-11-13(15)12(18(6-2)16-11)9-17(4)8-7-10(3)14/h10H,5-9H2,1-4H3.
What are the key properties of 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine?
3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine has a molecular weight of 336.71 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 113499968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).