N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine

C16H21BrClN3 — CID 107233054

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
SMILESCCc1nn(CC)c(CNCc2ccc(CCl)cc2)c1Br
InChIInChI=1S/C16H21BrClN3/c1-3-14-16(17)15(21(4-2)20-14)11-19-10-13-7-5-12(9-18)6-8-13/h5-8,19H,3-4,9-11H2,1-2H3
InChIKeyLTXYBFVCXCKION-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.26
Rot. Bonds7

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine (PubChem CID 107233054) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
PubChem CID107233054
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
SMILESCCc1nn(CC)c(CNCc2ccc(CCl)cc2)c1Br
InChIInChI=1S/C16H21BrClN3/c1-3-14-16(17)15(21(4-2)20-14)11-19-10-13-7-5-12(9-18)6-8-13/h5-8,19H,3-4,9-11H2,1-2H3
InChIKeyLTXYBFVCXCKION-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-pyridazin-3-ylmethanamine
CID 106895647
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66406718
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186937
(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81374357
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
CID 66408142
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412567
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80585526
(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-bromophenyl)ethanamine
CID 81378060
1-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759618
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine (CID 107233054) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine is CCc1nn(CC)c(CNCc2ccc(CCl)cc2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine?
The InChIKey is LTXYBFVCXCKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-3-14-16(17)15(21(4-2)20-14)11-19-10-13-7-5-12(9-18)6-8-13/h5-8,19H,3-4,9-11H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine has a molecular weight of 370.72 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 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]-1-[4-(chloromethyl)phenyl]methanamine is sourced from PubChem (CID 107233054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).