2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine

C16H21BrClN3 — CID 114665332

IUPAC2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1CCC(Cl)c1ccccc1
InChIInChI=1S/C16H21BrClN3/c1-20(2)10-11-21-16(14(17)12-19-21)9-8-15(18)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3
InChIKeyNTKVWDCETMADSZ-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.12
Rot. Bonds7

About 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114665332) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114665332
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC Name2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1CCC(Cl)c1ccccc1
InChIInChI=1S/C16H21BrClN3/c1-20(2)10-11-21-16(14(17)12-19-21)9-8-15(18)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3
InChIKeyNTKVWDCETMADSZ-UHFFFAOYSA-N
XLogP4.12
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.12
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-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol
CID 114664927
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine
CID 114648417
N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 114662828
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-phenylethanamine
CID 114666392
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-pyridin-3-ylpropan-1-ol
CID 105127949
2-[4-bromo-5-(methylaminomethyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114652050
N-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]propan-2-amine
CID 114652132
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
2-[5-[amino-(2-chlorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114649288
11-chloro-N,N-dimethyl-11-phenylundecan-1-amine
CID 54460837
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol
CID 105127925

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine (CID 114665332) is 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1CCC(Cl)c1ccccc1.
What is the InChIKey of 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is NTKVWDCETMADSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-20(2)10-11-21-16(14(17)12-19-21)9-8-15(18)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3.
What are the key properties of 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 370.72 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114665332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).