3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine

C13H23BrClN3 — CID 80690974

IUPAC3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCCn1nc(C)c(Cl)c1CN(CCCBr)C(C)C
InChIInChI=1S/C13H23BrClN3/c1-5-18-12(13(15)11(4)16-18)9-17(10(2)3)8-6-7-14/h10H,5-9H2,1-4H3
InChIKeyNIEBIVJGKPJKIL-UHFFFAOYSA-N
MW336.71 g/mol
LogP3.86
Rot. Bonds7

About 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine

3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 80690974) has the molecular formula C13H23BrClN3 and a molecular weight of 336.71 g/mol. Its IUPAC name is 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID80690974
Molecular FormulaC13H23BrClN3
Molecular Weight336.71 g/mol
Exact Mass335.08
IUPAC Name3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCCn1nc(C)c(Cl)c1CN(CCCBr)C(C)C
InChIInChI=1S/C13H23BrClN3/c1-5-18-12(13(15)11(4)16-18)9-17(10(2)3)8-6-7-14/h10H,5-9H2,1-4H3
InChIKeyNIEBIVJGKPJKIL-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine 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-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106632130
5-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-methylpentan-1-amine
CID 107205022
3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691392
1-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317930
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
CID 106353832
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859448
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 79492047
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)hexan-2-amine
CID 79411894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine (CID 80690974) is 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine is CCn1nc(C)c(Cl)c1CN(CCCBr)C(C)C.
What is the InChIKey of 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is NIEBIVJGKPJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrClN3/c1-5-18-12(13(15)11(4)16-18)9-17(10(2)3)8-6-7-14/h10H,5-9H2,1-4H3.
What are the key properties of 3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine?
3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 336.71 g/mol, XLogP of 3.86, 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-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 80690974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).